6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H20N2O4 — CID 4744756

IUPAC6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C17H20N2O4/c1-10-8-13(14(17(22)23)9-11(10)2)16(21)19-18-15(20)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyOVJLHKCBJAJSNA-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.89
Rot. Bonds3

About 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4744756) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID4744756
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C17H20N2O4/c1-10-8-13(14(17(22)23)9-11(10)2)16(21)19-18-15(20)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyOVJLHKCBJAJSNA-UHFFFAOYSA-N
XLogP1.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 4744756) is 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is OVJLHKCBJAJSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-8-13(14(17(22)23)9-11(10)2)16(21)19-18-15(20)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzamidocarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4744756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).