(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C25H38N2O3 — CID 131678760

IUPAC(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCCc1ccccc1C(=O)N1CCC2(CC1)COC(CN(C)C1CCC(O)CC1)C2
InChIInChI=1S/C25H38N2O3/c1-3-19-6-4-5-7-23(19)24(29)27-14-12-25(13-15-27)16-22(30-18-25)17-26(2)20-8-10-21(28)11-9-20/h4-7,20-22,28H,3,8-18H2,1-2H3
InChIKeyTUEMJAXTPIZGDF-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.50
Rot. Bonds5

About (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 131678760) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID131678760
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCCc1ccccc1C(=O)N1CCC2(CC1)COC(CN(C)C1CCC(O)CC1)C2
InChIInChI=1S/C25H38N2O3/c1-3-19-6-4-5-7-23(19)24(29)27-14-12-25(13-15-27)16-22(30-18-25)17-26(2)20-8-10-21(28)11-9-20/h4-7,20-22,28H,3,8-18H2,1-2H3
InChIKeyTUEMJAXTPIZGDF-UHFFFAOYSA-N
XLogP3.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 131678653
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678719
(2-fluorophenyl)-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418003
(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)-(2-hydroxyphenyl)methanone
CID 128591808
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
1-(2-ethylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162545
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256
[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindol-3-yl)methanone
CID 131650279
4-[1-(2-ethylbenzoyl)piperidin-4-yl]-1H-pyridin-2-one
CID 138807182
(4-fluoro-2-methylphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418059
(2-chloro-5-methoxyphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418084
[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65280889

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 131678760) is (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is CCc1ccccc1C(=O)N1CCC2(CC1)COC(CN(C)C1CCC(O)CC1)C2.
What is the InChIKey of (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is TUEMJAXTPIZGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-3-19-6-4-5-7-23(19)24(29)27-14-12-25(13-15-27)16-22(30-18-25)17-26(2)20-8-10-21(28)11-9-20/h4-7,20-22,28H,3,8-18H2,1-2H3.
What are the key properties of (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 414.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)-[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 131678760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).