5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C21H30N4O4 — CID 90541217

IUPAC5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCOc1ccc(OCC(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1
InChIInChI=1S/C21H30N4O4/c1-5-28-17-8-10-18(11-9-17)29-14-19(26)24-12-6-7-16(13-24)20-22-23(4)21(27)25(20)15(2)3/h8-11,15-16H,5-7,12-14H2,1-4H3
InChIKeyXEUYDDDXODRVRC-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.35
Rot. Bonds7

About 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541217) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541217
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCOc1ccc(OCC(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1
InChIInChI=1S/C21H30N4O4/c1-5-28-17-8-10-18(11-9-17)29-14-19(26)24-12-6-7-16(13-24)20-22-23(4)21(27)25(20)15(2)3/h8-11,15-16H,5-7,12-14H2,1-4H3
InChIKeyXEUYDDDXODRVRC-UHFFFAOYSA-N
XLogP2.35
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541228
2-(4-ethoxyphenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224272
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
2-(4-ethoxyphenoxy)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255770
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541372
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
1-[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 97116494
2-(4-ethoxyphenoxy)-1-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 121114636
2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541262

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541217) is 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCOc1ccc(OCC(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1.
What is the InChIKey of 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is XEUYDDDXODRVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-5-28-17-8-10-18(11-9-17)29-14-19(26)24-12-6-7-16(13-24)20-22-23(4)21(27)25(20)15(2)3/h8-11,15-16H,5-7,12-14H2,1-4H3.
What are the key properties of 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 402.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).