3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one

C21H31N3O3 — CID 172611708

IUPAC3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one
SMILESCC(C)CC1NCCN(CC(=O)N2CCC(Oc3ccccc3)CC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-16(2)14-19-21(26)24(13-10-22-19)15-20(25)23-11-8-18(9-12-23)27-17-6-4-3-5-7-17/h3-7,16,18-19,22H,8-15H2,1-2H3
InChIKeyLLVPYQGUSXXAOE-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.90
Rot. Bonds6

About 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one

3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one (PubChem CID 172611708) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one
PubChem CID172611708
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one
SMILESCC(C)CC1NCCN(CC(=O)N2CCC(Oc3ccccc3)CC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-16(2)14-19-21(26)24(13-10-22-19)15-20(25)23-11-8-18(9-12-23)27-17-6-4-3-5-7-17/h3-7,16,18-19,22H,8-15H2,1-2H3
InChIKeyLLVPYQGUSXXAOE-UHFFFAOYSA-N
XLogP1.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,2-dioxa-7-azaspiro[3.5]nonan-7-yl)-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one
CID 172611720
1-(4-phenoxypiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119725118
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
2-(tert-butylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 78986936
[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
CID 138685881
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
2-(cyclopropylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858362
1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79287472
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212
(4-phenoxypiperidin-1-yl)-piperidin-2-ylmethanone
CID 60859991
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one?
The IUPAC name of 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one (CID 172611708) is 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one?
The canonical SMILES for 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one is CC(C)CC1NCCN(CC(=O)N2CCC(Oc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one?
The InChIKey is LLVPYQGUSXXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)14-19-21(26)24(13-10-22-19)15-20(25)23-11-8-18(9-12-23)27-17-6-4-3-5-7-17/h3-7,16,18-19,22H,8-15H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one?
3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one has a molecular weight of 373.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 172611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).