1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea

C17H23N3O — CID 4685266

IUPAC1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
SMILESN#CCCN(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H23N3O/c18-12-7-13-20(14-15-8-3-1-4-9-15)17(21)19-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-11,13-14H2,(H,19,21)
InChIKeyQYTBZVDSSIEXAQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.44
Rot. Bonds5

About 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea

1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea (PubChem CID 4685266) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
PubChem CID4685266
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
SMILESN#CCCN(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H23N3O/c18-12-7-13-20(14-15-8-3-1-4-9-15)17(21)19-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-11,13-14H2,(H,19,21)
InChIKeyQYTBZVDSSIEXAQ-UHFFFAOYSA-N
XLogP3.44
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea
CID 4134451
methyl 3-[benzyl(cyclohexylcarbamoyl)amino]propanoate
CID 42697991
N-benzyl-N-(2-cyanoethyl)-2-cyclopentylacetamide
CID 54786502
cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93234593
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977
N',N'-dibenzyl-N-cyclopentyloxamide
CID 108505966
1-benzyl-3-(1-cyclopentylpiperidin-4-yl)-1-(2-hydroxyethyl)urea
CID 111751499
1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
CID 141132755
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
3-cyclohexyl-1-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methyl]urea
CID 42696184

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea (CID 4685266) is 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea is N#CCCN(Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea?
The InChIKey is QYTBZVDSSIEXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-12-7-13-20(14-15-8-3-1-4-9-15)17(21)19-16-10-5-2-6-11-16/h1,3-4,8-9,16H,2,5-7,10-11,13-14H2,(H,19,21).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea?
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea has a molecular weight of 285.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea is sourced from PubChem (CID 4685266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).