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

C13H16N2O3 — CID 103233899

IUPAC(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
SMILESCC(=O)Nc1cccc(NC/C(C)=C/C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-9(6-13(17)18)8-14-11-4-3-5-12(7-11)15-10(2)16/h3-7,14H,8H2,1-2H3,(H,15,16)(H,17,18)/b9-6+
InChIKeyHEBFKHXGKUTZBW-RMKNXTFCSA-N
MW248.28 g/mol
LogP2.09
Rot. Bonds5

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

(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid (PubChem CID 103233899) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
PubChem CID103233899
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
SMILESCC(=O)Nc1cccc(NC/C(C)=C/C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-9(6-13(17)18)8-14-11-4-3-5-12(7-11)15-10(2)16/h3-7,14H,8H2,1-2H3,(H,15,16)(H,17,18)/b9-6+
InChIKeyHEBFKHXGKUTZBW-RMKNXTFCSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.09
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

(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
CID 103233560
(E)-5-anilino-4-methylpent-3-en-2-one
CID 143995368
2-(3-acetamidoanilino)-N-prop-2-enylacetamide
CID 54831608
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
N-(3-acetamidophenyl)-2-(3,5-dimethylanilino)acetamide
CID 39450231
2-(3-acetamidoanilino)-N-ethyl-N-phenylacetamide
CID 37176169
acetic acid;N-[3-(propan-2-ylamino)phenyl]acetamide
CID 174839462
N-[3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842590
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
2-(3-acetamidoanilino)-N-(2,4,5-trichlorophenyl)acetamide
CID 54831443
2-(3-acetamidoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 37176536
3-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837465

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid (CID 103233899) is (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid is CC(=O)Nc1cccc(NC/C(C)=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid?
The InChIKey is HEBFKHXGKUTZBW-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(6-13(17)18)8-14-11-4-3-5-12(7-11)15-10(2)16/h3-7,14H,8H2,1-2H3,(H,15,16)(H,17,18)/b9-6+.
What are the key properties of (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid?
(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103233899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).