(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone

C13H17ClN2O — CID 82883730

IUPAC(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1ccc(Cl)cc1C(=O)N1CCNC(C)C1
InChIInChI=1S/C13H17ClN2O/c1-9-3-4-11(14)7-12(9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyFAAQOQZDUXGAJJ-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.08
Rot. Bonds1

About (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone

(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 82883730) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID82883730
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1ccc(Cl)cc1C(=O)N1CCNC(C)C1
InChIInChI=1S/C13H17ClN2O/c1-9-3-4-11(14)7-12(9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyFAAQOQZDUXGAJJ-UHFFFAOYSA-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

(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(5-chloro-2-propan-2-yloxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576533
(5-chloro-2-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 82883104
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone (CID 82883730) is (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone is Cc1ccc(Cl)cc1C(=O)N1CCNC(C)C1.
What is the InChIKey of (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is FAAQOQZDUXGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-3-4-11(14)7-12(9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3.
What are the key properties of (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
(5-chloro-2-methylphenyl)-(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 (5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 82883730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).