2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone

C20H26N4O2 — CID 155882653

IUPAC2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CC(c3nncn3C)C3(CCC3)C2)c1
InChIInChI=1S/C20H26N4O2/c1-14-5-6-15(2)17(9-14)26-11-18(25)24-10-16(19-22-21-13-23(19)3)20(12-24)7-4-8-20/h5-6,9,13,16H,4,7-8,10-12H2,1-3H3
InChIKeyLNBSDFJYTPSKGS-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.61
Rot. Bonds4

About 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone (PubChem CID 155882653) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
PubChem CID155882653
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CC(c3nncn3C)C3(CCC3)C2)c1
InChIInChI=1S/C20H26N4O2/c1-14-5-6-15(2)17(9-14)26-11-18(25)24-10-16(19-22-21-13-23(19)3)20(12-24)7-4-8-20/h5-6,9,13,16H,4,7-8,10-12H2,1-3H3
InChIKeyLNBSDFJYTPSKGS-UHFFFAOYSA-N
XLogP2.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-2-phenoxyethanone
CID 146071677
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
(4-chloro-2-methoxyphenyl)-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155881850
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 120660261
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
(3R,4R)-4-cyclopropyl-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882188

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone (CID 155882653) is 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CC(c3nncn3C)C3(CCC3)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
The InChIKey is LNBSDFJYTPSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-5-6-15(2)17(9-14)26-11-18(25)24-10-16(19-22-21-13-23(19)3)20(12-24)7-4-8-20/h5-6,9,13,16H,4,7-8,10-12H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone is sourced from PubChem (CID 155882653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).