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CAS 17754-91-5 3-(1H-benzoimidazol-2-yl)-N,N-diethyl-2-imino-chromen-7-amine molecular structure lightbox
CAS RN: 17754-91-5

3-(1H-benzoimidazol-2-yl)-N,N-diethyl-2-imino-chromen-7-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17754-91-5
  • Purity/Analytical Methods: >99.0%
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17754-91-5 / 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-iminochromen-7-amine

Standard CAS: 17754-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17754-91-5
Multi CAS
No
Molecular Formula
C20H20N4O
Molecular Weight
332.400000
Exact Mass
332.163711
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=N)O2)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H20N4O/c1-3-24(4-2)14-10-9-13-11-15(19(21)25-18(13)12-14)20-22-16-7-5-6-8-17(16)23-20/h5-12,21H,3-4H2,1-2H3,(H,22,23)
InChIKey
OPJVECATCLMTEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
19
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.72
TPSA
68.91

LogP / Solubility

WLOGP
4.3
MLOGP
3.8
XLogP3
4.1
Consensus LogP
4.07
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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