[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone

C20H28N2O — CID 113073116

IUPAC[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)cc1
InChIInChI=1S/C20H28N2O/c1-17-7-9-19(10-8-17)20(23)22-15-13-21(14-16-22)12-11-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-16H2,1H3
InChIKeyHJKNKAIQPBJFIU-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.64
Rot. Bonds4

About [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 113073116) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID113073116
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)cc1
InChIInChI=1S/C20H28N2O/c1-17-7-9-19(10-8-17)20(23)22-15-13-21(14-16-22)12-11-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-16H2,1H3
InChIKeyHJKNKAIQPBJFIU-UHFFFAOYSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073115
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113073154
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113073131
2-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122805
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 113073111
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109045001
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
cyclobutyl-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]methanone
CID 113073170
2-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]acetic acid
CID 82119731
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 113073116) is [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)cc1.
What is the InChIKey of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is HJKNKAIQPBJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-17-7-9-19(10-8-17)20(23)22-15-13-21(14-16-22)12-11-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-16H2,1H3.
What are the key properties of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 312.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 113073116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).