2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid

C19H20N2O2 — CID 21217896

IUPAC2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
SMILESCCC(C(=O)O)N(CCc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O2/c1-2-18(19(22)23)21(12-11-15-7-4-3-5-8-15)17-10-6-9-16(13-17)14-20/h3-10,13,18H,2,11-12H2,1H3,(H,22,23)
InChIKeyVQQCFKTWYRHHEN-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.47
Rot. Bonds7

About 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid

2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid (PubChem CID 21217896) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
PubChem CID21217896
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
SMILESCCC(C(=O)O)N(CCc1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O2/c1-2-18(19(22)23)21(12-11-15-7-4-3-5-8-15)17-10-6-9-16(13-17)14-20/h3-10,13,18H,2,11-12H2,1H3,(H,22,23)
InChIKeyVQQCFKTWYRHHEN-UHFFFAOYSA-N
XLogP3.47
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(N-benzyl-3-cyanoanilino)propanoate
CID 142029964
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
N-[2-(N-acetyl-3-cyanoanilino)ethyl]-3-phenylpropanamide
CID 113064234
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321171
N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
CID 60615525
3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 102815884
3-(N-acetyl-3-cyanoanilino)-N-benzyl-N-ethylpropanamide
CID 113134868
3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid?
The IUPAC name of 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid (CID 21217896) is 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid.
What is the SMILES notation for 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid?
The canonical SMILES for 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid is CCC(C(=O)O)N(CCc1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid?
The InChIKey is VQQCFKTWYRHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-18(19(22)23)21(12-11-15-7-4-3-5-8-15)17-10-6-9-16(13-17)14-20/h3-10,13,18H,2,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid?
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid is sourced from PubChem (CID 21217896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).