1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide

C21H30ClN3O — CID 146252570

IUPAC1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide
SMILESCNC(=O)C1(CCCCN2CCN(c3cccc(Cl)c3)CC2)CC=CC1
InChIInChI=1S/C21H30ClN3O/c1-23-20(26)21(9-2-3-10-21)11-4-5-12-24-13-15-25(16-14-24)19-8-6-7-18(22)17-19/h2-3,6-8,17H,4-5,9-16H2,1H3,(H,23,26)
InChIKeyLRHKOZFYHNXREK-UHFFFAOYSA-N
MW375.94 g/mol
LogP3.71
Rot. Bonds7

About 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide

1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide (PubChem CID 146252570) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide
PubChem CID146252570
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide
SMILESCNC(=O)C1(CCCCN2CCN(c3cccc(Cl)c3)CC2)CC=CC1
InChIInChI=1S/C21H30ClN3O/c1-23-20(26)21(9-2-3-10-21)11-4-5-12-24-13-15-25(16-14-24)19-8-6-7-18(22)17-19/h2-3,6-8,17H,4-5,9-16H2,1H3,(H,23,26)
InChIKeyLRHKOZFYHNXREK-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide?
The IUPAC name of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide (CID 146252570) is 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide?
The canonical SMILES for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide is CNC(=O)C1(CCCCN2CCN(c3cccc(Cl)c3)CC2)CC=CC1.
What is the InChIKey of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide?
The InChIKey is LRHKOZFYHNXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O/c1-23-20(26)21(9-2-3-10-21)11-4-5-12-24-13-15-25(16-14-24)19-8-6-7-18(22)17-19/h2-3,6-8,17H,4-5,9-16H2,1H3,(H,23,26).
What are the key properties of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide?
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide has a molecular weight of 375.94 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-N-methylcyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 146252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).