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

C21H28N2O3 — CID 2912153

IUPAC6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26)
InChIKeyHQKSZMPYLDTIRF-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.78
Rot. Bonds4

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

6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2912153) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2912153
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26)
InChIKeyHQKSZMPYLDTIRF-UHFFFAOYSA-N
XLogP2.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2912153) is 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C(=O)O)C1.
What is the InChIKey of 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HQKSZMPYLDTIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26).
What are the key properties of 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2912153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).