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CAS 1328869-71-1 1-benzyl-3-(4-(tert-butyl)phenyl)urea molecular structure lightbox
CAS RN: 1328869-71-1

1-benzyl-3-(4-(tert-butyl)phenyl)urea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB927227
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1328869-71-1 / 1-benzyl-3-(4-tert-butylphenyl)urea

Standard CAS: 1328869-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1328869-71-1
Multi CAS
No
Molecular Formula
C18H22N2O
Molecular Weight
282.400000
Exact Mass
282.173213
SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O/c1-18(2,3)15-9-11-16(12-10-15)20-17(21)19-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H2,19,20,21)
InChIKey
QIAPWOZQLVFSRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
87.44
TPSA
41.13

LogP / Solubility

WLOGP
4.31
MLOGP
3.8
XLogP3
4.1
Consensus LogP
4.07
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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