[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone

C18H18ClN3O2 — CID 86814208

IUPAC[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H18ClN3O2/c1-13-12-15(19)2-3-16(13)18(24)22-10-8-21(9-11-22)17(23)14-4-6-20-7-5-14/h2-7,12H,8-11H2,1H3
InChIKeyIHJUDDWTXJXKDJ-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.64
Rot. Bonds2

About [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone

[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 86814208) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID86814208
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H18ClN3O2/c1-13-12-15(19)2-3-16(13)18(24)22-10-8-21(9-11-22)17(23)14-4-6-20-7-5-14/h2-7,12H,8-11H2,1H3
InChIKeyIHJUDDWTXJXKDJ-UHFFFAOYSA-N
XLogP2.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
[4-[(4-chloro-2-methylphenyl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91660684
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 2050587
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
(3-bromo-4-methylphenyl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 166355375
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 86814208) is [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone is Cc1cc(Cl)ccc1C(=O)N1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is IHJUDDWTXJXKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-13-12-15(19)2-3-16(13)18(24)22-10-8-21(9-11-22)17(23)14-4-6-20-7-5-14/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 343.81 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 86814208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).