3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H30N2O3 — CID 6468025

IUPAC3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC2CCN(C(C)C)CC2)C(C(=O)O)C1
InChIInChI=1S/C18H30N2O3/c1-11(2)20-7-5-14(6-8-20)19-17(21)15-9-12(3)13(4)10-16(15)18(22)23/h11,14-16H,5-10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyWZWKTLYYSCPGSV-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.42
Rot. Bonds4

About 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6468025) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6468025
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC2CCN(C(C)C)CC2)C(C(=O)O)C1
InChIInChI=1S/C18H30N2O3/c1-11(2)20-7-5-14(6-8-20)19-17(21)15-9-12(3)13(4)10-16(15)18(22)23/h11,14-16H,5-10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyWZWKTLYYSCPGSV-UHFFFAOYSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.42
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

6-[(1-Propylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6470296
2-[(1-Propylpiperidin-4-yl)carbamoyl]cyclohexanecarboxylic acid
CID 17376897
6-Cyclohexylcarbamoyl-4-methyl-cyclohex-3-enecarboxylic acid
CID 3151041
3,4-Dimethyl-6-{[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 17379031
6-[(Cyclopentylamino)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 4744732
6-(Cycloheptylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2931321
6-[(4-Cyclohexylpiperazin-1-yl)carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6468646
6-(Cyclohexylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2932863
6-(Cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744731
3,4-Dimethyl-6-{[2-(morpholin-4-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 6464488
6-[(3,3-Dimethylbutan-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6468227
6-[(4-Ethylpiperazinyl)carbonyl]-3,4-dimethylcyclohex-3-enecarboxylic acid
CID 6468840

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 6468025) is 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NC2CCN(C(C)C)CC2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WZWKTLYYSCPGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-11(2)20-7-5-14(6-8-20)19-17(21)15-9-12(3)13(4)10-16(15)18(22)23/h11,14-16H,5-10H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 322.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6468025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).