(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid

C17H20N2O4 — CID 17170491

IUPAC(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C17H20N2O4/c20-15(9-10-16(21)22)18-14-8-4-5-12(11-14)17(23)19-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,18,20)(H,19,23)(H,21,22)/b10-9+
InChIKeyYBTSPCXWFWSEIE-MDZDMXLPSA-N
MW316.36 g/mol
LogP2.33
Rot. Bonds5

About (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 17170491) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID17170491
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C17H20N2O4/c20-15(9-10-16(21)22)18-14-8-4-5-12(11-14)17(23)19-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,18,20)(H,19,23)(H,21,22)/b10-9+
InChIKeyYBTSPCXWFWSEIE-MDZDMXLPSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.33
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,N'-bis[3-(cyclohexylcarbamoyl)phenyl]decanediamide
CID 17170648
N-cycloheptyl-3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]benzamide
CID 165128942
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
N-cyclohexyl-3-[(2,2-diphenylacetyl)amino]benzamide
CID 2239978
3-(4-chlorobutanoylamino)-N-cyclohexylbenzamide
CID 17170672
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
N-cyclohexyl-3-(methoxyamino)benzamide
CID 142229646
N-cyclooctyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 39896916
3-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-N-cyclohexylbenzamide
CID 54817859
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
2-N-(3-acetylphenyl)-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095376

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 17170491) is (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1.
What is the InChIKey of (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is YBTSPCXWFWSEIE-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15(9-10-16(21)22)18-14-8-4-5-12(11-14)17(23)19-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,18,20)(H,19,23)(H,21,22)/b10-9+.
What are the key properties of (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17170491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).