1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone

C13H16Cl2N2O — CID 2133895

IUPAC1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone
SMILESO=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H16Cl2N2O/c14-12(15)13(18)17-8-6-16(7-9-17)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyRWMOOKHKAKFYGK-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.13
Rot. Bonds3

About 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone

1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone (PubChem CID 2133895) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone
PubChem CID2133895
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone
SMILESO=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H16Cl2N2O/c14-12(15)13(18)17-8-6-16(7-9-17)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyRWMOOKHKAKFYGK-UHFFFAOYSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.13
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-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
CID 5216003
N,N-Dibenzyl-2-chloroacetamide
CID 220099
Acetamide, N,N'-(1,4-phenylenebis(methylene))bis(2,2-dichloro-N-ethyl-
CID 15128
1-(4-Benzylpiperidin-1-yl)-2-chloroethan-1-one
CID 1129608
2-Chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 4264695
MED-COV-4280ac29-15
CID 16226890
1-Benzhydryl-4-(chloroacetyl)piperazine
CID 357002
JOH-UNI-0e1753c1-5
CID 156906481
2-Chloro-1-[4-(1-phenylethyl)piperazin-1-yl]ethan-1-one hydrochloride
CID 16196748
(4-Benzylpiperidinecarbonyl)methylene chloride
CID 4251733
1-Benzyl-4-(cyclopropylcarbonyl)piperazine
CID 1220050
Piperidine, 1-[[(phenylmethyl)amino]acetyl]-
CID 11776124

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone (CID 2133895) is 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone is O=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone?
The InChIKey is RWMOOKHKAKFYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-12(15)13(18)17-8-6-16(7-9-17)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone?
1-(4-benzylpiperazin-1-yl)-2,2-dichloroethanone has a molecular weight of 287.19 g/mol, XLogP of 2.13, 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)-2,2-dichloroethanone is sourced from PubChem (CID 2133895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).