3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid

C13H14N2O3 — CID 82318364

IUPAC3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
SMILESCC(=O)c1ccc(N(CC#N)CCC(=O)O)cc1
InChIInChI=1S/C13H14N2O3/c1-10(16)11-2-4-12(5-3-11)15(9-7-14)8-6-13(17)18/h2-5H,6,8-9H2,1H3,(H,17,18)
InChIKeyVHEYOQZBSBLOCD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.69
Rot. Bonds6

About 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid

3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid (PubChem CID 82318364) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
PubChem CID82318364
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
SMILESCC(=O)c1ccc(N(CC#N)CCC(=O)O)cc1
InChIInChI=1S/C13H14N2O3/c1-10(16)11-2-4-12(5-3-11)15(9-7-14)8-6-13(17)18/h2-5H,6,8-9H2,1H3,(H,17,18)
InChIKeyVHEYOQZBSBLOCD-UHFFFAOYSA-N
XLogP1.69
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319957
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid (CID 82318364) is 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid is CC(=O)c1ccc(N(CC#N)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid?
The InChIKey is VHEYOQZBSBLOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(16)11-2-4-12(5-3-11)15(9-7-14)8-6-13(17)18/h2-5H,6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid?
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid is sourced from PubChem (CID 82318364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).