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

C20H29NO4 — CID 167863122

IUPAC3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(CO)C23CCOCC3)c1C
InChIInChI=1S/C20H29NO4/c1-15-4-3-5-18(16(15)2)25-11-7-19(23)21-10-6-17(14-22)20(21)8-12-24-13-9-20/h3-5,17,22H,6-14H2,1-2H3
InChIKeyPDAQLLIATWIPBE-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.46
Rot. Bonds5

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

3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one (PubChem CID 167863122) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
PubChem CID167863122
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(CO)C23CCOCC3)c1C
InChIInChI=1S/C20H29NO4/c1-15-4-3-5-18(16(15)2)25-11-7-19(23)21-10-6-17(14-22)20(21)8-12-24-13-9-20/h3-5,17,22H,6-14H2,1-2H3
InChIKeyPDAQLLIATWIPBE-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-(2,3-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-(2,5-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one
CID 166301039
3-(2,3-dimethylphenoxy)-1-(1,2-oxazolidin-2-yl)propan-1-one
CID 113375704
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949
4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 49418283
(2R)-4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 94371112
4-[3-(2,3-dimethylphenoxy)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 86983544
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 120810524
N-cyclopropyl-2-[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 47024315
N-cyclopentyl-3-(2,3-dimethylphenoxy)propanamide
CID 60737583

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one (CID 167863122) is 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one is Cc1cccc(OCCC(=O)N2CCC(CO)C23CCOCC3)c1C.
What is the InChIKey of 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
The InChIKey is PDAQLLIATWIPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15-4-3-5-18(16(15)2)25-11-7-19(23)21-10-6-17(14-22)20(21)8-12-24-13-9-20/h3-5,17,22H,6-14H2,1-2H3.
What are the key properties of 3-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one?
3-(2,3-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-(2,3-dimethylphenoxy)-1-[4-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]propan-1-one is sourced from PubChem (CID 167863122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).