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

C16H21N3O2 — CID 61310955

IUPAC1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2(C#N)CCC(C)CC2)c1
InChIInChI=1S/C16H21N3O2/c1-12-6-8-16(11-17,9-7-12)19-15(20)18-13-4-3-5-14(10-13)21-2/h3-5,10,12H,6-9H2,1-2H3,(H2,18,19,20)
InChIKeyXSBKUZSXGFDAHD-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds3

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

1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea (PubChem CID 61310955) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea
PubChem CID61310955
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2(C#N)CCC(C)CC2)c1
InChIInChI=1S/C16H21N3O2/c1-12-6-8-16(11-17,9-7-12)19-15(20)18-13-4-3-5-14(10-13)21-2/h3-5,10,12H,6-9H2,1-2H3,(H2,18,19,20)
InChIKeyXSBKUZSXGFDAHD-UHFFFAOYSA-N
XLogP3.29
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
1-cyano-N-(3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80501151
1-cyano-3-(3-methoxyphenyl)urea
CID 22351200
1-(3-methoxyphenyl)-3-(1-phenylcyclopropyl)urea
CID 113215113
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
CID 54887116
1-[1-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 62520319
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
N-(1-cyanocycloheptyl)-3-methoxybenzamide
CID 60967258
1-[1-(hydroxymethyl)cyclohexyl]-3-(3-methoxyphenyl)urea
CID 62521313
1-(4-cyano-1-methylpiperidin-4-yl)-3-(3-methylphenyl)urea
CID 61124171
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea (CID 61310955) is 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2(C#N)CCC(C)CC2)c1.
What is the InChIKey of 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea?
The InChIKey is XSBKUZSXGFDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-6-8-16(11-17,9-7-12)19-15(20)18-13-4-3-5-14(10-13)21-2/h3-5,10,12H,6-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea?
1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea has a molecular weight of 287.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 61310955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).