1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea

C33H38N2O — CID 141132755

IUPAC1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
SMILESCCCCc1ccc(C#Cc2ccc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C33H38N2O/c1-2-3-10-27-15-17-28(18-16-27)19-20-29-21-23-31(24-22-29)26-35(25-30-11-6-4-7-12-30)33(36)34-32-13-8-5-9-14-32/h4,6-7,11-12,15-18,21-24,32H,2-3,5,8-10,13-14,25-26H2,1H3,(H,34,36)
InChIKeyWATQSQUPHUHZHE-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.47
Rot. Bonds8

About 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea

1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea (PubChem CID 141132755) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
PubChem CID141132755
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC Name1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
SMILESCCCCc1ccc(C#Cc2ccc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C33H38N2O/c1-2-3-10-27-15-17-28(18-16-27)19-20-29-21-23-31(24-22-29)26-35(25-30-11-6-4-7-12-30)33(36)34-32-13-8-5-9-14-32/h4,6-7,11-12,15-18,21-24,32H,2-3,5,8-10,13-14,25-26H2,1H3,(H,34,36)
InChIKeyWATQSQUPHUHZHE-UHFFFAOYSA-N
XLogP7.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
methyl 3-[benzyl(cyclohexylcarbamoyl)amino]propanoate
CID 42697991
4-butyl-N-cyclopentylbenzamide
CID 60674795
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977
N-benzyl-3-[cyclohexyl(cyclohexylcarbamoyl)amino]-N-(2-phenylethyl)propanamide
CID 42699430
N'-(4-butylphenyl)-N-cycloheptyloxamide
CID 108502498
N',N'-dibenzyl-N-cyclopentyloxamide
CID 108505966
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
3-cyclohexyl-1-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methyl]urea
CID 42696184
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
4-N-benzyl-1-N-cyclopentyl-4-N-ethylbenzene-1,4-dicarboxamide
CID 109044420

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea?
The IUPAC name of 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea (CID 141132755) is 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea?
The canonical SMILES for 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea is CCCCc1ccc(C#Cc2ccc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)cc2)cc1.
What is the InChIKey of 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea?
The InChIKey is WATQSQUPHUHZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O/c1-2-3-10-27-15-17-28(18-16-27)19-20-29-21-23-31(24-22-29)26-35(25-30-11-6-4-7-12-30)33(36)34-32-13-8-5-9-14-32/h4,6-7,11-12,15-18,21-24,32H,2-3,5,8-10,13-14,25-26H2,1H3,(H,34,36).
What are the key properties of 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea?
1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea has a molecular weight of 478.68 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea is sourced from PubChem (CID 141132755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).