1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea

C16H21N3O — CID 107653431

IUPAC1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
SMILESCC1CCC(C#N)(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C16H21N3O/c1-13-7-9-16(12-17,10-8-13)19-15(20)18-11-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H2,18,19,20)
InChIKeyOSAZNZSDZMUHNE-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.96
Rot. Bonds3

About 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea

1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea (PubChem CID 107653431) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
PubChem CID107653431
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
SMILESCC1CCC(C#N)(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C16H21N3O/c1-13-7-9-16(12-17,10-8-13)19-15(20)18-11-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H2,18,19,20)
InChIKeyOSAZNZSDZMUHNE-UHFFFAOYSA-N
XLogP2.96
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea
CID 107653310
N-(1-cyano-4-methylcyclohexyl)-3-(2-methylphenyl)propanamide
CID 62366218
1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea
CID 107654538
1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea
CID 116658255
[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
CID 58582105
1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 16788652
1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea
CID 61310955
N-(1-cyano-4-ethylcyclohexyl)-3-phenylpropanamide
CID 61119370
N-(1-cyano-4-methylcyclohexyl)-6-methylpyridine-2-carboxamide
CID 61119929
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
N-benzyl-2-[(4-methylcyclohexyl)methylcarbamoylamino]acetamide
CID 166182609
N-(1-cyano-4-methylcyclohexyl)-5-methylthiophene-2-carboxamide
CID 61120141

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea?
The IUPAC name of 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea (CID 107653431) is 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea.
What is the SMILES notation for 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea?
The canonical SMILES for 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea is CC1CCC(C#N)(NC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea?
The InChIKey is OSAZNZSDZMUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-7-9-16(12-17,10-8-13)19-15(20)18-11-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea?
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea has a molecular weight of 271.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea is sourced from PubChem (CID 107653431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).