1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea

C16H21N3O — CID 60969768

IUPAC1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C#N)C2CCCCC2)c1
InChIInChI=1S/C16H21N3O/c1-12-6-5-9-14(10-12)18-16(20)19-15(11-17)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8H2,1H3,(H2,18,19,20)
InChIKeyIOJJXQSCGTUPTM-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.59
Rot. Bonds3

About 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea

1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea (PubChem CID 60969768) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea
PubChem CID60969768
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C#N)C2CCCCC2)c1
InChIInChI=1S/C16H21N3O/c1-12-6-5-9-14(10-12)18-16(20)19-15(11-17)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8H2,1H3,(H2,18,19,20)
InChIKeyIOJJXQSCGTUPTM-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea
CID 61124232
1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea
CID 107653440
1-(3-aminophenyl)-3-(1-cyclohexylethyl)urea
CID 55069368
N-[cyano(cyclohexyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539335
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
2-cyclohexyl-2-(3-methylanilino)acetamide
CID 54892215
1-N-cyclopentyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109044466
3-chloro-N-[cyano(cyclohexyl)methyl]benzamide
CID 61119808
(Z)-2-cyano-3-(cyclopentylamino)-N-(3-methylphenyl)prop-2-enamide
CID 108858510
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
1-N-cyclohexyl-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146142

Frequently Asked Questions

What is the IUPAC name of 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea (CID 60969768) is 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC(C#N)C2CCCCC2)c1.
What is the InChIKey of 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea?
The InChIKey is IOJJXQSCGTUPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-6-5-9-14(10-12)18-16(20)19-15(11-17)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea?
1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea has a molecular weight of 271.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 60969768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).