3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one

C20H29NO4 — CID 166301039

IUPAC3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(CO)C23CCOCC3)c1
InChIInChI=1S/C20H29NO4/c1-15-3-4-16(2)18(13-15)25-10-6-19(23)21-9-5-17(14-22)20(21)7-11-24-12-8-20/h3-4,13,17,22H,5-12,14H2,1-2H3
InChIKeyNCAUXGIRTFDQRF-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.46
Rot. Bonds5

About 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one

3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one (PubChem CID 166301039) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
PubChem CID166301039
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(CO)C23CCOCC3)c1
InChIInChI=1S/C20H29NO4/c1-15-3-4-16(2)18(13-15)25-10-6-19(23)21-9-5-17(14-22)20(21)7-11-24-12-8-20/h3-4,13,17,22H,5-12,14H2,1-2H3
InChIKeyNCAUXGIRTFDQRF-UHFFFAOYSA-N
XLogP2.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
CID 167863122
3-(2,5-dimethylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702990
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112
4-[4-(2,5-dimethylphenoxy)butyl]morpholine
CID 2245898
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
2-(2,5-dimethylphenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954073
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
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
2-[1-[5-(2,5-dimethylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178451

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one (CID 166301039) is 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one is Cc1ccc(C)c(OCCC(=O)N2CCC(CO)C23CCOCC3)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
The InChIKey is NCAUXGIRTFDQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15-3-4-16(2)18(13-15)25-10-6-19(23)21-9-5-17(14-22)20(21)7-11-24-12-8-20/h3-4,13,17,22H,5-12,14H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one has a molecular weight of 347.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one is sourced from PubChem (CID 166301039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).