2-(5-acetyl-2-cyano-N-propylanilino)acetic acid

C14H16N2O3 — CID 122051377

IUPAC2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C14H16N2O3/c1-3-6-16(9-14(18)19)13-7-11(10(2)17)4-5-12(13)8-15/h4-5,7H,3,6,9H2,1-2H3,(H,18,19)
InChIKeyVHRICUJXDKSCJM-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.06
Rot. Bonds6

About 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid

2-(5-acetyl-2-cyano-N-propylanilino)acetic acid (PubChem CID 122051377) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
PubChem CID122051377
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C14H16N2O3/c1-3-6-16(9-14(18)19)13-7-11(10(2)17)4-5-12(13)8-15/h4-5,7H,3,6,9H2,1-2H3,(H,18,19)
InChIKeyVHRICUJXDKSCJM-UHFFFAOYSA-N
XLogP2.06
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
ethyl 2-(5-chloro-2-cyano-N-propylanilino)acetate
CID 63081094
2-[4-cyano-N-propyl-2-(trifluoromethyl)anilino]acetic acid
CID 122051561
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 133442936
4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 133457008
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid?
The IUPAC name of 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid (CID 122051377) is 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid?
The canonical SMILES for 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1cc(C(C)=O)ccc1C#N.
What is the InChIKey of 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid?
The InChIKey is VHRICUJXDKSCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-6-16(9-14(18)19)13-7-11(10(2)17)4-5-12(13)8-15/h4-5,7H,3,6,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid?
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid has a molecular weight of 260.29 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-cyano-N-propylanilino)acetic acid is sourced from PubChem (CID 122051377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).