3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C13H20N4O2 — CID 70781323

IUPAC3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CC2(CCN(Cc3ncc[nH]3)CC2)OC1=O
InChIInChI=1S/C13H20N4O2/c1-2-17-10-13(19-12(17)18)3-7-16(8-4-13)9-11-14-5-6-15-11/h5-6H,2-4,7-10H2,1H3,(H,14,15)
InChIKeyXTYLBCYALUYZJK-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.22
Rot. Bonds3

About 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70781323) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70781323
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CC2(CCN(Cc3ncc[nH]3)CC2)OC1=O
InChIInChI=1S/C13H20N4O2/c1-2-17-10-13(19-12(17)18)3-7-16(8-4-13)9-11-14-5-6-15-11/h5-6H,2-4,7-10H2,1H3,(H,14,15)
InChIKeyXTYLBCYALUYZJK-UHFFFAOYSA-N
XLogP1.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate
CID 102707022
3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70742665
tert-Butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 49783269
3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70741145
1-(1H-imidazol-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 70745481
tert-butyl (3S)-3-(1H-imidazol-2-ylmethylamino)piperidine-1-carboxylate
CID 84592204
(5R)-9-[3-(2-ethylimidazol-1-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95712027
3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95895432
tert-butyl N-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]carbamate
CID 121533683
tert-butyl (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 164635610
tert-butyl (2S,4R)-4-fluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66837257
tert-butyl (2S)-4,4-difluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68309512

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70781323) is 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CC2(CCN(Cc3ncc[nH]3)CC2)OC1=O.
What is the InChIKey of 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is XTYLBCYALUYZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-17-10-13(19-12(17)18)3-7-16(8-4-13)9-11-14-5-6-15-11/h5-6H,2-4,7-10H2,1H3,(H,14,15).
What are the key properties of 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 264.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(1H-imidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70781323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).