(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C13H17ClN2O — CID 113397126

IUPAC(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-9-7-11(3-4-12(9)14)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyLJZCJUMEVLVVBV-JTQLQIEISA-N
MW252.74 g/mol
LogP2.08
Rot. Bonds1

About (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 113397126) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID113397126
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-9-7-11(3-4-12(9)14)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyLJZCJUMEVLVVBV-JTQLQIEISA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
4-methyl-7-[(3R)-3-methylpiperazine-1-carbonyl]-1H-quinolin-2-one
CID 166298556
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 113397126) is (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN[C@@H](C)C2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is LJZCJUMEVLVVBV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-7-11(3-4-12(9)14)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 252.74 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 113397126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).