1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride

C13H18Cl2N2O — CID 16806065

IUPAC1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17ClN2O.ClH/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12;/h1-5H,6-11H2;1H
InChIKeyBLUWTCAQSQQYSH-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride

1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride (PubChem CID 16806065) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
PubChem CID16806065
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17ClN2O.ClH/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12;/h1-5H,6-11H2;1H
InChIKeyBLUWTCAQSQQYSH-UHFFFAOYSA-N
XLogP1.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
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2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-(4-benzylpiperazin-1-yl)butan-1-one
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2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
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CID 56666107

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride (CID 16806065) is 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride is Cl.O=C(CCl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride?
The InChIKey is BLUWTCAQSQQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O.ClH/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12;/h1-5H,6-11H2;1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride?
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride has a molecular weight of 289.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride is sourced from PubChem (CID 16806065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).