1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one

C20H23ClN2O2 — CID 55345739

IUPAC1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H23ClN2O2/c21-18-9-4-5-10-19(18)22-12-14-23(15-13-22)20(24)11-6-16-25-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyOXBQPVLMESQQMA-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.85
Rot. Bonds6

About 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 55345739) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID55345739
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H23ClN2O2/c21-18-9-4-5-10-19(18)22-12-14-23(15-13-22)20(24)11-6-16-25-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyOXBQPVLMESQQMA-UHFFFAOYSA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569116
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one (CID 55345739) is 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is OXBQPVLMESQQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c21-18-9-4-5-10-19(18)22-12-14-23(15-13-22)20(24)11-6-16-25-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 358.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 55345739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).