1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone

C20H22Cl2N2O — CID 156907261

IUPAC1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H22Cl2N2O/c21-13-20(25)24-10-9-23(14-17-7-4-8-18(22)11-17)15-19(24)12-16-5-2-1-3-6-16/h1-8,11,19H,9-10,12-15H2/t19-/m0/s1
InChIKeyUJJWABRALJJPLY-IBGZPJMESA-N
MW377.31 g/mol
LogP3.83
Rot. Bonds5

About 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone

1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone (PubChem CID 156907261) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.31 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone
PubChem CID156907261
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.31 g/mol
Exact Mass376.11
IUPAC Name1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H22Cl2N2O/c21-13-20(25)24-10-9-23(14-17-7-4-8-18(22)11-17)15-19(24)12-16-5-2-1-3-6-16/h1-8,11,19H,9-10,12-15H2/t19-/m0/s1
InChIKeyUJJWABRALJJPLY-IBGZPJMESA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone (CID 156907261) is 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone is O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone?
The InChIKey is UJJWABRALJJPLY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c21-13-20(25)24-10-9-23(14-17-7-4-8-18(22)11-17)15-19(24)12-16-5-2-1-3-6-16/h1-8,11,19H,9-10,12-15H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone?
1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone has a molecular weight of 377.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 156907261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).