2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one

C20H28N4O3 — CID 70759488

IUPAC2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCCOC1CCN(C(=O)Cn2nc(C)n(CCc3ccccc3)c2=O)CC1
InChIInChI=1S/C20H28N4O3/c1-3-27-18-10-12-22(13-11-18)19(25)15-24-20(26)23(16(2)21-24)14-9-17-7-5-4-6-8-17/h4-8,18H,3,9-15H2,1-2H3
InChIKeyGWPBRSNBIHTMAW-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.62
Rot. Bonds7

About 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one

2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one (PubChem CID 70759488) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
PubChem CID70759488
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCCOC1CCN(C(=O)Cn2nc(C)n(CCc3ccccc3)c2=O)CC1
InChIInChI=1S/C20H28N4O3/c1-3-27-18-10-12-22(13-11-18)19(25)15-24-20(26)23(16(2)21-24)14-9-17-7-5-4-6-8-17/h4-8,18H,3,9-15H2,1-2H3
InChIKeyGWPBRSNBIHTMAW-UHFFFAOYSA-N
XLogP1.62
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70705389
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
N-(4-hydroxycyclohexyl)-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
CID 70736244
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744688
5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70781386
3-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 56798223
5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70750016
2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
CID 70734854
2-(2-methylindol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 46448492
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one (CID 70759488) is 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one is CCOC1CCN(C(=O)Cn2nc(C)n(CCc3ccccc3)c2=O)CC1.
What is the InChIKey of 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The InChIKey is GWPBRSNBIHTMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-27-18-10-12-22(13-11-18)19(25)15-24-20(26)23(16(2)21-24)14-9-17-7-5-4-6-8-17/h4-8,18H,3,9-15H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one?
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 70759488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).