2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide

C13H13N3O — CID 61059964

IUPAC2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
SMILESCC(C)(C#N)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H13N3O/c1-13(2,9-15)12(17)16-8-11-5-3-4-10(6-11)7-14/h3-6H,8H2,1-2H3,(H,16,17)
InChIKeyCKGUBZHPBHMGAT-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.72
Rot. Bonds3

About 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide

2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide (PubChem CID 61059964) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
PubChem CID61059964
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
SMILESCC(C)(C#N)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H13N3O/c1-13(2,9-15)12(17)16-8-11-5-3-4-10(6-11)7-14/h3-6H,8H2,1-2H3,(H,16,17)
InChIKeyCKGUBZHPBHMGAT-UHFFFAOYSA-N
XLogP1.72
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
2-cyano-N-[(3-cyanophenyl)methyl]-2-propylpentanamide
CID 62312629
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
CID 115175082
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
N-[(3-cyanophenyl)methyl]-5-methylfuran-3-carboxamide
CID 114820614
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide?
The IUPAC name of 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide (CID 61059964) is 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide is CC(C)(C#N)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide?
The InChIKey is CKGUBZHPBHMGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2,9-15)12(17)16-8-11-5-3-4-10(6-11)7-14/h3-6H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide?
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide has a molecular weight of 227.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 61059964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).