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

C13H14N2O3 — CID 80599311

IUPAC1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C#N)CC2)cc1OC
InChIInChI=1S/C13H14N2O3/c1-17-10-4-3-9(7-11(10)18-2)15-12(16)13(8-14)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyPHTFQFXMSDZUMP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.95
Rot. Bonds4

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

1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 80599311) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
PubChem CID80599311
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C#N)CC2)cc1OC
InChIInChI=1S/C13H14N2O3/c1-17-10-4-3-9(7-11(10)18-2)15-12(16)13(8-14)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyPHTFQFXMSDZUMP-UHFFFAOYSA-N
XLogP1.95
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 78994979
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 29240913
N-(3-chloro-4-methoxyphenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458949
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
1-cyano-N-(4-fluoro-3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 114839825
N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
CID 115184554
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
1-amino-N-(3,4-dimethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119263106
N-(3,4-dimethoxyphenyl)-1-[1-(dimethylcarbamoyl)cyclopropyl]cyclopropane-1-carboxamide
CID 100780484
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
1-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 51246302
(3,4-dimethoxyphenyl)urea
CID 21197430

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide (CID 80599311) is 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(NC(=O)C2(C#N)CC2)cc1OC.
What is the InChIKey of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is PHTFQFXMSDZUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-10-4-3-9(7-11(10)18-2)15-12(16)13(8-14)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide?
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.95, 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)cyclopropane-1-carboxamide is sourced from PubChem (CID 80599311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).