(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C12H14Cl2N2O — CID 81426391

IUPAC(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2c(Cl)cccc2Cl)CCN1
InChIInChI=1S/C12H14Cl2N2O/c1-8-7-16(6-5-15-8)12(17)11-9(13)3-2-4-10(11)14/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1
InChIKeyNTYSDSMBOKEYNK-QMMMGPOBSA-N
MW273.16 g/mol
LogP2.43
Rot. Bonds1

About (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 81426391) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID81426391
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2c(Cl)cccc2Cl)CCN1
InChIInChI=1S/C12H14Cl2N2O/c1-8-7-16(6-5-15-8)12(17)11-9(13)3-2-4-10(11)14/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1
InChIKeyNTYSDSMBOKEYNK-QMMMGPOBSA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
(2,6-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428792
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 81426391) is (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2c(Cl)cccc2Cl)CCN1.
What is the InChIKey of (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is NTYSDSMBOKEYNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-8-7-16(6-5-15-8)12(17)11-9(13)3-2-4-10(11)14/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 273.16 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81426391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).