2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone

C20H29NO4 — CID 135103708

IUPAC2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)CC(C)(O)CCO3)cc1C
InChIInChI=1S/C20H29NO4/c1-15-4-5-17(12-16(15)2)24-13-18(22)21-9-6-20(7-10-21)14-19(3,23)8-11-25-20/h4-5,12,23H,6-11,13-14H2,1-3H3
InChIKeyTWQIVMMRTZNFNM-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.60
Rot. Bonds3

About 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone

2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone (PubChem CID 135103708) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
PubChem CID135103708
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)CC(C)(O)CCO3)cc1C
InChIInChI=1S/C20H29NO4/c1-15-4-5-17(12-16(15)2)24-13-18(22)21-9-6-20(7-10-21)14-19(3,23)8-11-25-20/h4-5,12,23H,6-11,13-14H2,1-3H3
InChIKeyTWQIVMMRTZNFNM-UHFFFAOYSA-N
XLogP2.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone with MolForge

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Related Compounds

2-(3,4-dimethylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 112977915
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CID 80706987
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-ylethanone
CID 135096486
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
CID 23905536
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone (CID 135103708) is 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone is Cc1ccc(OCC(=O)N2CCC3(CC2)CC(C)(O)CCO3)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone?
The InChIKey is TWQIVMMRTZNFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15-4-5-17(12-16(15)2)24-13-18(22)21-9-6-20(7-10-21)14-19(3,23)8-11-25-20/h4-5,12,23H,6-11,13-14H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone?
2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone has a molecular weight of 347.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone is sourced from PubChem (CID 135103708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).