6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H20N2O3 — CID 2932328

IUPAC6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJHQKPRATGDLOFY-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.36
Rot. Bonds4

About 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2932328) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2932328
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJHQKPRATGDLOFY-UHFFFAOYSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2932328) is 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JHQKPRATGDLOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,5-6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(dimethylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2932328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).