6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H20N2O4 — CID 56814764

IUPAC6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)Nc1cc(NC(=O)C2CC=CCC2C(=O)O)ccc1C
InChIInChI=1S/C17H20N2O4/c1-10-7-8-12(9-15(10)18-11(2)20)19-16(21)13-5-3-4-6-14(13)17(22)23/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeySEMZHZPZNOGZIW-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.56
Rot. Bonds4

About 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 56814764) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID56814764
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)Nc1cc(NC(=O)C2CC=CCC2C(=O)O)ccc1C
InChIInChI=1S/C17H20N2O4/c1-10-7-8-12(9-15(10)18-11(2)20)19-16(21)13-5-3-4-6-14(13)17(22)23/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeySEMZHZPZNOGZIW-UHFFFAOYSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924461
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
2-[[3-(methanesulfonamido)-4-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974815
(2S,4S)-N-(3-acetamido-4-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 120620818
N-(3-acetamido-4-methylphenyl)-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 86851825

Frequently Asked Questions

What is the IUPAC name of 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 56814764) is 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)Nc1cc(NC(=O)C2CC=CCC2C(=O)O)ccc1C.
What is the InChIKey of 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SEMZHZPZNOGZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-7-8-12(9-15(10)18-11(2)20)19-16(21)13-5-3-4-6-14(13)17(22)23/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 56814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).