(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one

C12H14Cl2N2O — CID 52881469

IUPAC(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O/c1-8-12(17)15-4-5-16(8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyFZVCIXCLGIOLDQ-QMMMGPOBSA-N
MW273.16 g/mol
LogP2.31
Rot. Bonds2

About (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one

(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 52881469) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID52881469
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O/c1-8-12(17)15-4-5-16(8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyFZVCIXCLGIOLDQ-QMMMGPOBSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269
4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one
CID 114380447
4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63605981
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 63595615
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63595757
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-methylpiperazin-2-one
CID 113278010
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258906
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 25483707
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
4-[(4-cyclohexylphenyl)methyl]-3-methylpiperazin-2-one
CID 166367359

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one (CID 52881469) is (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)NCCN1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is FZVCIXCLGIOLDQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-8-12(17)15-4-5-16(8)7-9-2-3-10(13)6-11(9)14/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one?
(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 273.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 52881469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).