3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one

C16H22BrN3O — CID 120850447

IUPAC3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one
SMILESO=C1NCCN(CC2CCNCC2)C1c1cccc(Br)c1
InChIInChI=1S/C16H22BrN3O/c17-14-3-1-2-13(10-14)15-16(21)19-8-9-20(15)11-12-4-6-18-7-5-12/h1-3,10,12,15,18H,4-9,11H2,(H,19,21)
InChIKeyHORLEQVYCBWJTB-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.92
Rot. Bonds3

About 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one

3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one (PubChem CID 120850447) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one
PubChem CID120850447
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one
SMILESO=C1NCCN(CC2CCNCC2)C1c1cccc(Br)c1
InChIInChI=1S/C16H22BrN3O/c17-14-3-1-2-13(10-14)15-16(21)19-8-9-20(15)11-12-4-6-18-7-5-12/h1-3,10,12,15,18H,4-9,11H2,(H,19,21)
InChIKeyHORLEQVYCBWJTB-UHFFFAOYSA-N
XLogP1.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenyl-1-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 119930634
4-[2-(3-bromophenyl)-3-oxopiperazin-1-yl]-N-carbamoylbutanamide
CID 167952003
4-(3-bromophenyl)piperidine;hydrochloride
CID 46735221
3-(2-methylpropyl)-4-(piperidin-4-ylmethyl)piperazin-2-one
CID 120849320
(3R)-3-[4-(3-bromophenyl)piperidin-1-yl]pyrrolidin-2-one
CID 100705732
4-(3-bromophenyl)-1-piperidin-4-ylpiperidine
CID 84605686
7-bromo-4-(piperidin-4-ylmethyl)-2,3-dihydro-1H-quinoxaline
CID 117031103
4-(3-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644743
6-bromo-4-(piperidin-4-ylmethyl)-1,3-dihydroquinoxalin-2-one
CID 117030329
4-[[2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 119930248
3-bromo-5-methyl-1-(piperidin-4-ylmethyl)pyridin-2-one
CID 82105293
2-phenyl-1-(piperidin-4-ylmethyl)piperidine
CID 120847720

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one?
The IUPAC name of 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one (CID 120850447) is 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one?
The canonical SMILES for 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one is O=C1NCCN(CC2CCNCC2)C1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one?
The InChIKey is HORLEQVYCBWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c17-14-3-1-2-13(10-14)15-16(21)19-8-9-20(15)11-12-4-6-18-7-5-12/h1-3,10,12,15,18H,4-9,11H2,(H,19,21).
What are the key properties of 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one?
3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one has a molecular weight of 352.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-(piperidin-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 120850447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).