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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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).