[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone

C20H28N2O — CID 113073115

IUPAC[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)c1
InChIInChI=1S/C20H28N2O/c1-17-6-5-9-19(16-17)20(23)22-14-12-21(13-15-22)11-10-18-7-3-2-4-8-18/h5-7,9,16H,2-4,8,10-15H2,1H3
InChIKeyUWYKMNHKUBAXIT-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.64
Rot. Bonds4

About [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone

[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 113073115) 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]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID113073115
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)c1
InChIInChI=1S/C20H28N2O/c1-17-6-5-9-19(16-17)20(23)22-14-12-21(13-15-22)11-10-18-7-3-2-4-8-18/h5-7,9,16H,2-4,8,10-15H2,1H3
InChIKeyUWYKMNHKUBAXIT-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]-(4-methylphenyl)methanone
CID 113073116
[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
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 113073111
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
2-[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122805
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073778
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone (CID 113073115) is [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)c1.
What is the InChIKey of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is UWYKMNHKUBAXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-17-6-5-9-19(16-17)20(23)22-14-12-21(13-15-22)11-10-18-7-3-2-4-8-18/h5-7,9,16H,2-4,8,10-15H2,1H3.
What are the key properties of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-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]-(3-methylphenyl)methanone is sourced from PubChem (CID 113073115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).