4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C16H21NO3 — CID 77047527

IUPAC4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCCN(C(=O)C(C)=C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-5-11-17(14-9-7-6-8-10-14)15(18)12(2)13(3)16(19)20/h6-10H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyOPPDWIIBJQYKNE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.24
Rot. Bonds6

About 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77047527) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77047527
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCCN(C(=O)C(C)=C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-5-11-17(14-9-7-6-8-10-14)15(18)12(2)13(3)16(19)20/h6-10H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyOPPDWIIBJQYKNE-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-N-phenylacetamide
CID 13217997
N-butyl-N-phenylprop-2-enamide
CID 43619884
octyl(phenyl)carbamic acid
CID 54301990
N-butyl-2,2,2-trichloro-N-phenylacetamide
CID 17256799
N-butyl-2,2-dichloro-N-phenylacetamide
CID 4539736
N-butyl-N,2,3-triphenylprop-2-enamide
CID 3374282
3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821873
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
2-methylidene-N-octyl-N-phenylundecanamide
CID 54081211
2-[butyl(methyl)amino]-N-ethyl-N-phenylpropanamide
CID 78821968
N-butyl-2-methyl-N-phenylpentanamide
CID 17256785
N-(2-amino-2-sulfanylideneethyl)-N'-butyl-N'-phenyloxamide
CID 64591948

Frequently Asked Questions

What is the IUPAC name of 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77047527) is 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCCCN(C(=O)C(C)=C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OPPDWIIBJQYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-11-17(14-9-7-6-8-10-14)15(18)12(2)13(3)16(19)20/h6-10H,4-5,11H2,1-3H3,(H,19,20).
What are the key properties of 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).