(3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H18ClN3O — CID 932464

IUPAC(3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O/c1-13-5-6-14(12-15(13)18)17(22)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3
InChIKeyHKTCWSWENKTXLV-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.01
Rot. Bonds2

About (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 932464) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID932464
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name(3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O/c1-13-5-6-14(12-15(13)18)17(22)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3
InChIKeyHKTCWSWENKTXLV-UHFFFAOYSA-N
XLogP3.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
5-Chloro-2-ethyl-9-methyl-13-{[methyl(phenyl)amino]methyl}-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470674
5-Chloro-2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470741
5-Chloro-2-ethyl-9-methyl-13-[2-(3-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470742
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470746
13-[2-(3-Azidophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470749
3-(2,6-Dichlorophenyl)-1-methyl-7-{[3-(4-methylpiperazin-1-yl)propyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328707
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-methylpiperazin-1-yl)butyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328708
3-(2,6-Dichlorophenyl)-1-methyl-7-{[5-(4-methylpiperazin-1-yl)pentyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328709
(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-6-(methylamino)pyridin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone
CID 9802369
(3-Chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10549236

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 932464) is (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HKTCWSWENKTXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-13-5-6-14(12-15(13)18)17(22)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 315.80 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 932464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).