1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea

C16H21N3O — CID 61125014

IUPAC1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2(C#N)CCCCCC2)cc1
InChIInChI=1S/C16H21N3O/c1-13-6-8-14(9-7-13)18-15(20)19-16(12-17)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H2,18,19,20)
InChIKeyCXGPQLVZGBWIHL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.73
Rot. Bonds2

About 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea

1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea (PubChem CID 61125014) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea
PubChem CID61125014
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2(C#N)CCCCCC2)cc1
InChIInChI=1S/C16H21N3O/c1-13-6-8-14(9-7-13)18-15(20)19-16(12-17)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H2,18,19,20)
InChIKeyCXGPQLVZGBWIHL-UHFFFAOYSA-N
XLogP3.73
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-cyanocyclopentyl)-3-(3,5-dichlorophenyl)urea
CID 107653426
1-[1-(aminomethyl)cyclohexyl]-3-(4-methylphenyl)urea
CID 63765978
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 9170659
1-(1-ethynylcyclohexyl)-3-phenylurea
CID 2806516
1-(4-cyano-1-methylpiperidin-4-yl)-3-(3-methylphenyl)urea
CID 61124171
N-(1-cyanocycloheptyl)-2-fluoro-5-methylbenzamide
CID 62514137
1-(1-cyanocyclooctyl)-3-propan-2-ylurea
CID 61124743
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-methylphenyl)urea
CID 139535355
N-(1-cyanocyclopentyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 78830320
N-(1-cyanocyclopentyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 86913584
N-(1-cyanocyclohexyl)-2-(2,4-dimethylanilino)acetamide
CID 51183021
N-(1-cyanocyclohexyl)-5-methyl-1-benzofuran-2-carboxamide
CID 61150971

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea (CID 61125014) is 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC2(C#N)CCCCCC2)cc1.
What is the InChIKey of 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea?
The InChIKey is CXGPQLVZGBWIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-6-8-14(9-7-13)18-15(20)19-16(12-17)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea?
1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea has a molecular weight of 271.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocycloheptyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 61125014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).