2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid

C17H20N2O4 — CID 23474978

IUPAC2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H20N2O4/c1-19(2)16(21)12-8-4-3-7-11(12)15(20)18-14-10-6-5-9-13(14)17(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyAQXMDLAMTUYQSN-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.99
Rot. Bonds4

About 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid

2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid (PubChem CID 23474978) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
PubChem CID23474978
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H20N2O4/c1-19(2)16(21)12-8-4-3-7-11(12)15(20)18-14-10-6-5-9-13(14)17(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyAQXMDLAMTUYQSN-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
2-N,2-N-dibenzyl-1-N-(2-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 19133723
(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989
(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
6-[[2-(dimethylamino)-3-pyridinyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60941713
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 1069252

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid (CID 23474978) is 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid is CN(C)C(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The InChIKey is AQXMDLAMTUYQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19(2)16(21)12-8-4-3-7-11(12)15(20)18-14-10-6-5-9-13(14)17(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 23474978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).