4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C16H21NO3 — CID 76993029

IUPAC4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(C)c1ccc(NC(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-5-10(2)13-6-8-14(9-7-13)17-15(18)11(3)12(4)16(19)20/h6-10H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyFZPSCJJXZKRPGE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.56
Rot. Bonds5

About 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993029) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993029
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(C)c1ccc(NC(=O)C(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-5-10(2)13-6-8-14(9-7-13)17-15(18)11(3)12(4)16(19)20/h6-10H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyFZPSCJJXZKRPGE-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 4119628
(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82036832
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
N-(4-butan-2-ylphenyl)-2,3-dihydroxy-N'-methylbutanediamide
CID 23585233
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 43702131
(2S)-2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 104897241

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993029) is 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(C)c1ccc(NC(=O)C(C)=C(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FZPSCJJXZKRPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-10(2)13-6-8-14(9-7-13)17-15(18)11(3)12(4)16(19)20/h6-10H,5H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).