1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one

C22H28ClN3O — CID 109026849

IUPAC1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
SMILESO=C(CCNCCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28ClN3O/c23-21-8-6-19(7-9-21)10-12-24-13-11-22(27)26-16-14-25(15-17-26)18-20-4-2-1-3-5-20/h1-9,24H,10-18H2
InChIKeyOQGRBWGJNPIJCK-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.21
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one (PubChem CID 109026849) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
PubChem CID109026849
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
SMILESO=C(CCNCCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28ClN3O/c23-21-8-6-19(7-9-21)10-12-24-13-11-22(27)26-16-14-25(15-17-26)18-20-4-2-1-3-5-20/h1-9,24H,10-18H2
InChIKeyOQGRBWGJNPIJCK-UHFFFAOYSA-N
XLogP3.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.21
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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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
CID 109011519
3-[2-(4-chlorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013807
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[2-(4-chlorophenyl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002113
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one (CID 109026849) is 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one is O=C(CCNCCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one?
The InChIKey is OQGRBWGJNPIJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c23-21-8-6-19(7-9-21)10-12-24-13-11-22(27)26-16-14-25(15-17-26)18-20-4-2-1-3-5-20/h1-9,24H,10-18H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one has a molecular weight of 385.94 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one is sourced from PubChem (CID 109026849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).