2-cyano-N-(4-cyanophenyl)-N-methylbutanamide

C13H13N3O — CID 62981149

IUPAC2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
SMILESCCC(C#N)C(=O)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-3-11(9-15)13(17)16(2)12-6-4-10(8-14)5-7-12/h4-7,11H,3H2,1-2H3
InChIKeyZCDJUONBTVPDRR-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.07
Rot. Bonds3

About 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide

2-cyano-N-(4-cyanophenyl)-N-methylbutanamide (PubChem CID 62981149) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
PubChem CID62981149
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
SMILESCCC(C#N)C(=O)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-3-11(9-15)13(17)16(2)12-6-4-10(8-14)5-7-12/h4-7,11H,3H2,1-2H3
InChIKeyZCDJUONBTVPDRR-UHFFFAOYSA-N
XLogP2.07
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
CID 115188241
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
CID 79161464
2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745
2-amino-N-(4-cyanophenyl)-N,2-dimethylpropanamide
CID 62983360
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344
2-amino-N-(4-cyanophenyl)-N,2-dimethylbutanamide
CID 79811112
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961
2-amino-N-(4-cyanophenyl)-N-methyl-2-thiophen-2-ylacetamide
CID 115287216
N-(4-cyanophenyl)-2-(ethylamino)-N,2-dimethylpropanamide
CID 62982145
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide?
The IUPAC name of 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide (CID 62981149) is 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide?
The canonical SMILES for 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide is CCC(C#N)C(=O)N(C)c1ccc(C#N)cc1.
What is the InChIKey of 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide?
The InChIKey is ZCDJUONBTVPDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-11(9-15)13(17)16(2)12-6-4-10(8-14)5-7-12/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide?
2-cyano-N-(4-cyanophenyl)-N-methylbutanamide has a molecular weight of 227.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-cyanophenyl)-N-methylbutanamide is sourced from PubChem (CID 62981149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).