1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one

C15H21ClN2O2 — CID 111436483

IUPAC1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one
SMILESO=C1CN(CCCCO)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c16-14-5-3-13(4-6-14)11-18-9-8-17(12-15(18)20)7-1-2-10-19/h3-6,19H,1-2,7-12H2
InChIKeyWLPMYKQWUKNIPZ-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.76
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one

1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one (PubChem CID 111436483) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one
PubChem CID111436483
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one
SMILESO=C1CN(CCCCO)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c16-14-5-3-13(4-6-14)11-18-9-8-17(12-15(18)20)7-1-2-10-19/h3-6,19H,1-2,7-12H2
InChIKeyWLPMYKQWUKNIPZ-UHFFFAOYSA-N
XLogP1.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one (CID 111436483) is 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one is O=C1CN(CCCCO)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one?
The InChIKey is WLPMYKQWUKNIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-14-5-3-13(4-6-14)11-18-9-8-17(12-15(18)20)7-1-2-10-19/h3-6,19H,1-2,7-12H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one?
1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one has a molecular weight of 296.80 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one is sourced from PubChem (CID 111436483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).