2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile

C16H19N3O — CID 104848615

IUPAC2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCCCC1C#N
InChIInChI=1S/C16H19N3O/c1-20-16-9-12(10-17)7-8-15(16)19-14-6-4-2-3-5-13(14)11-18/h7-9,13-14,19H,2-6H2,1H3
InChIKeyOWRDMMMHUZSKHP-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile

2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile (PubChem CID 104848615) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
PubChem CID104848615
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCCCC1C#N
InChIInChI=1S/C16H19N3O/c1-20-16-9-12(10-17)7-8-15(16)19-14-6-4-2-3-5-13(14)11-18/h7-9,13-14,19H,2-6H2,1H3
InChIKeyOWRDMMMHUZSKHP-UHFFFAOYSA-N
XLogP3.45
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
2-(5-chloro-2,4-dimethoxyanilino)cyclopentane-1-carbonitrile
CID 62741106
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
CID 102952352
2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
CID 62741164
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
2-(4-methoxyanilino)cycloheptane-1-carbonitrile
CID 55114320
2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile
CID 114255856
4-(2-cyanocyclopentyl)oxy-3-methoxybenzonitrile
CID 43292183
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile (CID 104848615) is 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile is COc1cc(C#N)ccc1NC1CCCCCC1C#N.
What is the InChIKey of 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile?
The InChIKey is OWRDMMMHUZSKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-20-16-9-12(10-17)7-8-15(16)19-14-6-4-2-3-5-13(14)11-18/h7-9,13-14,19H,2-6H2,1H3.
What are the key properties of 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile?
2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 104848615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).