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

C21H30N2O3 — CID 113073131

IUPAC[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)cc1OC
InChIInChI=1S/C21H30N2O3/c1-25-19-9-8-18(16-20(19)26-2)21(24)23-14-12-22(13-15-23)11-10-17-6-4-3-5-7-17/h6,8-9,16H,3-5,7,10-15H2,1-2H3
InChIKeyGEIXGEIFKUAPFE-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.35
Rot. Bonds6

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

[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 113073131) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID113073131
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)cc1OC
InChIInChI=1S/C21H30N2O3/c1-25-19-9-8-18(16-20(19)26-2)21(24)23-14-12-22(13-15-23)11-10-17-6-4-3-5-7-17/h6,8-9,16H,3-5,7,10-15H2,1-2H3
InChIKeyGEIXGEIFKUAPFE-UHFFFAOYSA-N
XLogP3.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)methanone
CID 113073115
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113073154
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518
(3,4-dimethoxyphenyl)-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 110395729
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 113073131) is [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(CCC3=CCCCC3)CC2)cc1OC.
What is the InChIKey of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is GEIXGEIFKUAPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-19-9-8-18(16-20(19)26-2)21(24)23-14-12-22(13-15-23)11-10-17-6-4-3-5-7-17/h6,8-9,16H,3-5,7,10-15H2,1-2H3.
What are the key properties of [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 358.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 113073131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).