2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C21H30ClN3O — CID 17148746

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(Cl)c2)CC1)NCCC1=CCCCC1
InChIInChI=1S/C21H30ClN3O/c22-20-8-4-7-19(15-20)16-24-11-13-25(14-12-24)17-21(26)23-10-9-18-5-2-1-3-6-18/h4-5,7-8,15H,1-3,6,9-14,16-17H2,(H,23,26)
InChIKeyFCGPYVWRKYLTME-UHFFFAOYSA-N
MW375.94 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 17148746) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID17148746
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(Cl)c2)CC1)NCCC1=CCCCC1
InChIInChI=1S/C21H30ClN3O/c22-20-8-4-7-19(15-20)16-24-11-13-25(14-12-24)17-21(26)23-10-9-18-5-2-1-3-6-18/h4-5,7-8,15H,1-3,6,9-14,16-17H2,(H,23,26)
InChIKeyFCGPYVWRKYLTME-UHFFFAOYSA-N
XLogP3.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 24534438
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]acetamide
CID 17148751
2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 74225204
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113166855
2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 122174912
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435209
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 17383605
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922830
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9127138
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 46357381
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 134011223
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 17148746) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(CN1CCN(Cc2cccc(Cl)c2)CC1)NCCC1=CCCCC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is FCGPYVWRKYLTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O/c22-20-8-4-7-19(15-20)16-24-11-13-25(14-12-24)17-21(26)23-10-9-18-5-2-1-3-6-18/h4-5,7-8,15H,1-3,6,9-14,16-17H2,(H,23,26).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 375.94 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 17148746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).