1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide

C15H18N2O3 — CID 29240913

IUPAC1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C#N)CCCC2)cc1OC
InChIInChI=1S/C15H18N2O3/c1-19-12-6-5-11(9-13(12)20-2)17-14(18)15(10-16)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyJHSNKUJPOFBESK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.73
Rot. Bonds4

About 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide

1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide (PubChem CID 29240913) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
PubChem CID29240913
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C#N)CCCC2)cc1OC
InChIInChI=1S/C15H18N2O3/c1-19-12-6-5-11(9-13(12)20-2)17-14(18)15(10-16)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyJHSNKUJPOFBESK-UHFFFAOYSA-N
XLogP2.73
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide (CID 29240913) is 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(C#N)CCCC2)cc1OC.
What is the InChIKey of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide?
The InChIKey is JHSNKUJPOFBESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-19-12-6-5-11(9-13(12)20-2)17-14(18)15(10-16)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide?
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 29240913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).