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

C21H30N4O3 — CID 90541228

IUPAC5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCOc1ccc(CC(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1
InChIInChI=1S/C21H30N4O3/c1-5-28-18-10-8-16(9-11-18)13-19(26)24-12-6-7-17(14-24)20-22-23(4)21(27)25(20)15(2)3/h8-11,15,17H,5-7,12-14H2,1-4H3
InChIKeyIDXRXAJZXNXWGC-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.51
Rot. Bonds6

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

5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541228) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541228
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCOc1ccc(CC(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1
InChIInChI=1S/C21H30N4O3/c1-5-28-18-10-8-16(9-11-18)13-19(26)24-12-6-7-17(14-24)20-22-23(4)21(27)25(20)15(2)3/h8-11,15,17H,5-7,12-14H2,1-4H3
InChIKeyIDXRXAJZXNXWGC-UHFFFAOYSA-N
XLogP2.51
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-[2-(4-ethoxyphenyl)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-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 96572042
1-[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 72894557
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
1-[2-(4-ethoxyphenyl)acetyl]piperidine-3-carbonitrile
CID 91774861
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541228) is 5-[1-[2-(4-ethoxyphenyl)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-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCOc1ccc(CC(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1.
What is the InChIKey of 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is IDXRXAJZXNXWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-28-18-10-8-16(9-11-18)13-19(26)24-12-6-7-17(14-24)20-22-23(4)21(27)25(20)15(2)3/h8-11,15,17H,5-7,12-14H2,1-4H3.
What are the key properties of 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 386.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).