6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H28N2O3 — CID 17379136

IUPAC6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCN1CCC(NC(=O)C2CC(C)=C(C)CC2C(=O)O)CC1
InChIInChI=1S/C17H28N2O3/c1-4-19-7-5-13(6-8-19)18-16(20)14-9-11(2)12(3)10-15(14)17(21)22/h13-15H,4-10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyBAMWJNATTMIQSF-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.03
Rot. Bonds4

About 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 17379136) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID17379136
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCN1CCC(NC(=O)C2CC(C)=C(C)CC2C(=O)O)CC1
InChIInChI=1S/C17H28N2O3/c1-4-19-7-5-13(6-8-19)18-16(20)14-9-11(2)12(3)10-15(14)17(21)22/h13-15H,4-10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyBAMWJNATTMIQSF-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 17379136) is 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCN1CCC(NC(=O)C2CC(C)=C(C)CC2C(=O)O)CC1.
What is the InChIKey of 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BAMWJNATTMIQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-19-7-5-13(6-8-19)18-16(20)14-9-11(2)12(3)10-15(14)17(21)22/h13-15H,4-10H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethylpiperidin-4-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17379136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).