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

C20H32N2O3 — CID 6468646

IUPAC6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(C3CCCCC3)CC2)C(C(=O)O)C1
InChIInChI=1S/C20H32N2O3/c1-14-12-17(18(20(24)25)13-15(14)2)19(23)22-10-8-21(9-11-22)16-6-4-3-5-7-16/h16-18H,3-13H2,1-2H3,(H,24,25)
InChIKeyQEHGVXFCXMMLRQ-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.91
Rot. Bonds3

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

6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6468646) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6468646
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(C3CCCCC3)CC2)C(C(=O)O)C1
InChIInChI=1S/C20H32N2O3/c1-14-12-17(18(20(24)25)13-15(14)2)19(23)22-10-8-21(9-11-22)16-6-4-3-5-7-16/h16-18H,3-13H2,1-2H3,(H,24,25)
InChIKeyQEHGVXFCXMMLRQ-UHFFFAOYSA-N
XLogP2.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6468646) is 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)N2CCN(C3CCCCC3)CC2)C(C(=O)O)C1.
What is the InChIKey of 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is QEHGVXFCXMMLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14-12-17(18(20(24)25)13-15(14)2)19(23)22-10-8-21(9-11-22)16-6-4-3-5-7-16/h16-18H,3-13H2,1-2H3,(H,24,25).
What are the key properties of 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 348.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6468646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).