4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid

C22H22N2O4 — CID 18873838

IUPAC4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESCc1cccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H22N2O4/c1-14-5-4-6-17(13-14)24-21(26)19-8-3-2-7-18(19)20(25)23-16-11-9-15(10-12-16)22(27)28/h2-6,9-13,18-19H,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyPUEYFXOKEBBITQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.85
Rot. Bonds5

About 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid

4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid (PubChem CID 18873838) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
PubChem CID18873838
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESCc1cccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H22N2O4/c1-14-5-4-6-17(13-14)24-21(26)19-8-3-2-7-18(19)20(25)23-16-11-9-15(10-12-16)22(27)28/h2-6,9-13,18-19H,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyPUEYFXOKEBBITQ-UHFFFAOYSA-N
XLogP3.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.85
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

4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
1-N-(3-methylphenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141020
methyl 4-[[6-[(3-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873798
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11917216
2-N-[4-(dimethylamino)phenyl]-1-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141064
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid (CID 18873838) is 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid is Cc1cccc(NC(=O)C2CC=CCC2C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The InChIKey is PUEYFXOKEBBITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-5-4-6-17(13-14)24-21(26)19-8-3-2-7-18(19)20(25)23-16-11-9-15(10-12-16)22(27)28/h2-6,9-13,18-19H,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18873838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).