2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone

C21H28N4O2 — CID 155882188

IUPAC2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CC(c3nncn3CC)C3(CCC3)C2)cc1
InChIInChI=1S/C21H28N4O2/c1-3-24-15-22-23-20(24)18-13-25(14-21(18)10-5-11-21)19(26)12-16-6-8-17(9-7-16)27-4-2/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyWGSNFVBJVYKWCM-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.04
Rot. Bonds6

About 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone

2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone (PubChem CID 155882188) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
PubChem CID155882188
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CC(c3nncn3CC)C3(CCC3)C2)cc1
InChIInChI=1S/C21H28N4O2/c1-3-24-15-22-23-20(24)18-13-25(14-21(18)10-5-11-21)19(26)12-16-6-8-17(9-7-16)27-4-2/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyWGSNFVBJVYKWCM-UHFFFAOYSA-N
XLogP3.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(1H-indol-3-yl)ethanone
CID 155881690
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one
CID 146071761
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155882639
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 146068146
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 155880426
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
3-cyclopentyl-1-[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]propan-1-one
CID 155881139
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
1-[2-(4-ethoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128964748
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methyl-2-pyridinyl)methanone
CID 155882507

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone (CID 155882188) is 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone is CCOc1ccc(CC(=O)N2CC(c3nncn3CC)C3(CCC3)C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
The InChIKey is WGSNFVBJVYKWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-24-15-22-23-20(24)18-13-25(14-21(18)10-5-11-21)19(26)12-16-6-8-17(9-7-16)27-4-2/h6-9,15,18H,3-5,10-14H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone?
2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone is sourced from PubChem (CID 155882188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).