2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone

C20H27NO4 — CID 135098308

IUPAC2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(C=C(C)CCO3)CC2)cc1OC
InChIInChI=1S/C20H27NO4/c1-15-6-11-25-20(14-15)7-9-21(10-8-20)19(22)13-16-4-5-17(23-2)18(12-16)24-3/h4-5,12,14H,6-11,13H2,1-3H3
InChIKeyFBMUFKLOLUCVIC-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.97
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone (PubChem CID 135098308) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone
PubChem CID135098308
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(C=C(C)CCO3)CC2)cc1OC
InChIInChI=1S/C20H27NO4/c1-15-6-11-25-20(14-15)7-9-21(10-8-20)19(22)13-16-4-5-17(23-2)18(12-16)24-3/h4-5,12,14H,6-11,13H2,1-3H3
InChIKeyFBMUFKLOLUCVIC-UHFFFAOYSA-N
XLogP2.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1'-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734966
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid
CID 166598363
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 120806090
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
1'-[2-(3,4-dimethoxyphenyl)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734815
4-chloro-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 108570291

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone (CID 135098308) is 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone is COc1ccc(CC(=O)N2CCC3(C=C(C)CCO3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone?
The InChIKey is FBMUFKLOLUCVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15-6-11-25-20(14-15)7-9-21(10-8-20)19(22)13-16-4-5-17(23-2)18(12-16)24-3/h4-5,12,14H,6-11,13H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone has a molecular weight of 345.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone is sourced from PubChem (CID 135098308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).