3-(4-acetamidoanilino)-2-methylbut-2-enoic acid

C13H16N2O3 — CID 69497054

IUPAC3-(4-acetamidoanilino)-2-methylbut-2-enoic acid
SMILESCC(=O)Nc1ccc(NC(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-8(13(17)18)9(2)14-11-4-6-12(7-5-11)15-10(3)16/h4-7,14H,1-3H3,(H,15,16)(H,17,18)
InChIKeySCJGIWARIMFFTI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.44
Rot. Bonds4

About 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid

3-(4-acetamidoanilino)-2-methylbut-2-enoic acid (PubChem CID 69497054) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(4-acetamidoanilino)-2-methylbut-2-enoic acid
PubChem CID69497054
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(4-acetamidoanilino)-2-methylbut-2-enoic acid
SMILESCC(=O)Nc1ccc(NC(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-8(13(17)18)9(2)14-11-4-6-12(7-5-11)15-10(3)16/h4-7,14H,1-3H3,(H,15,16)(H,17,18)
InChIKeySCJGIWARIMFFTI-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)acetamide
CID 7684
cobalt;N-phenylacetamide
CID 158689050
N-(4-phenylphenyl)acetamide
CID 19998
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461
N-(4-iodophenyl)acetamide
CID 12147
N-(4-hydroxyphenyl)acetamide;dihydrate
CID 140999210
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
2,4-bis(4-acetamidophenyl)cyclobutane-1,3-dicarboxylic acid
CID 90464818
bis(N-(4-hydroxyphenyl)acetamide);zirconium(2+);dichloride
CID 174353959
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
acetyl bromide;N-phenylacetamide
CID 175285562

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid?
The IUPAC name of 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid (CID 69497054) is 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid is CC(=O)Nc1ccc(NC(C)=C(C)C(=O)O)cc1.
What is the InChIKey of 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid?
The InChIKey is SCJGIWARIMFFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(13(17)18)9(2)14-11-4-6-12(7-5-11)15-10(3)16/h4-7,14H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid?
3-(4-acetamidoanilino)-2-methylbut-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidoanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 69497054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).