1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one

C13H16Cl2N2O — CID 63601576

IUPAC1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C13H16Cl2N2O/c1-2-12-13(18)17(7-6-16-12)8-9-10(14)4-3-5-11(9)15/h3-5,12,16H,2,6-8H2,1H3
InChIKeyDDTQYOKFNUUFGP-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.70
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one

1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one (PubChem CID 63601576) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one
PubChem CID63601576
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C13H16Cl2N2O/c1-2-12-13(18)17(7-6-16-12)8-9-10(14)4-3-5-11(9)15/h3-5,12,16H,2,6-8H2,1H3
InChIKeyDDTQYOKFNUUFGP-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one (CID 63601576) is 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one is CCC1NCCN(Cc2c(Cl)cccc2Cl)C1=O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is DDTQYOKFNUUFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-2-12-13(18)17(7-6-16-12)8-9-10(14)4-3-5-11(9)15/h3-5,12,16H,2,6-8H2,1H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one?
1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 287.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 63601576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).