3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C22H30N2O3 — CID 6469252

IUPAC3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(CCc3ccccc3)CC2)C(C(=O)O)C1
InChIInChI=1S/C22H30N2O3/c1-16-14-19(20(22(26)27)15-17(16)2)21(25)24-12-10-23(11-13-24)9-8-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,26,27)
InChIKeyYVSBYFWGAAAUSZ-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.82
Rot. Bonds5

About 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6469252) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6469252
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(CCc3ccccc3)CC2)C(C(=O)O)C1
InChIInChI=1S/C22H30N2O3/c1-16-14-19(20(22(26)27)15-17(16)2)21(25)24-12-10-23(11-13-24)9-8-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,26,27)
InChIKeyYVSBYFWGAAAUSZ-UHFFFAOYSA-N
XLogP2.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-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

Related Compounds

(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149453
(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 91168088
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 27520110
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
(4R)-1-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94092841
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43041303
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110629306
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone;hydrochloride
CID 120631837
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 6469252) is 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)N2CCN(CCc3ccccc3)CC2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YVSBYFWGAAAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-16-14-19(20(22(26)27)15-17(16)2)21(25)24-12-10-23(11-13-24)9-8-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,26,27).
What are the key properties of 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 370.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6469252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).