2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

C14H18Cl2N2O — CID 154856857

IUPAC2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl
InChIInChI=1S/C14H18Cl2N2O/c1-11-9-17(5-6-18(11)14(19)8-15)10-12-3-2-4-13(16)7-12/h2-4,7,11H,5-6,8-10H2,1H3
InChIKeyUIWDEDSTMCQHLB-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.61
Rot. Bonds3

About 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 154856857) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID154856857
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl
InChIInChI=1S/C14H18Cl2N2O/c1-11-9-17(5-6-18(11)14(19)8-15)10-12-3-2-4-13(16)7-12/h2-4,7,11H,5-6,8-10H2,1H3
InChIKeyUIWDEDSTMCQHLB-UHFFFAOYSA-N
XLogP2.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.61
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 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (CID 154856857) is 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is UIWDEDSTMCQHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-11-9-17(5-6-18(11)14(19)8-15)10-12-3-2-4-13(16)7-12/h2-4,7,11H,5-6,8-10H2,1H3.
What are the key properties of 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 301.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(3-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 154856857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).