[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone

C17H18ClN3O — CID 113076863

IUPAC[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O/c1-13-4-5-15(11-16(13)18)20-7-9-21(10-8-20)17(22)14-3-2-6-19-12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyWCJPFRLHQMVWRK-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.01
Rot. Bonds2

About [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone

[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 113076863) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID113076863
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O/c1-13-4-5-15(11-16(13)18)20-7-9-21(10-8-20)17(22)14-3-2-6-19-12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyWCJPFRLHQMVWRK-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-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
CID 113076847
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 43461900
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
N-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 173143971
6-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1H-quinolin-2-one
CID 13317106
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
pyridin-3-yl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496594
[4-(3-amino-4-methylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 82533937

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 113076863) is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone is Cc1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is WCJPFRLHQMVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-13-4-5-15(11-16(13)18)20-7-9-21(10-8-20)17(22)14-3-2-6-19-12-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone 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 [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 113076863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).