3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one

C23H27NO5 — CID 126474746

IUPAC3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC3(CC2)OCc2ccccc2O3)cc1OC
InChIInChI=1S/C23H27NO5/c1-26-20-9-7-17(15-21(20)27-2)8-10-22(25)24-13-11-23(12-14-24)28-16-18-5-3-4-6-19(18)29-23/h3-7,9,15H,8,10-14,16H2,1-2H3
InChIKeyMRIOPSCOLWWBGW-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.56
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one

3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one (PubChem CID 126474746) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
PubChem CID126474746
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC3(CC2)OCc2ccccc2O3)cc1OC
InChIInChI=1S/C23H27NO5/c1-26-20-9-7-17(15-21(20)27-2)8-10-22(25)24-13-11-23(12-14-24)28-16-18-5-3-4-6-19(18)29-23/h3-7,9,15H,8,10-14,16H2,1-2H3
InChIKeyMRIOPSCOLWWBGW-UHFFFAOYSA-N
XLogP3.56
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126474369
(9R,10S)-1'-[3-(3,4-dimethoxyphenyl)propanoyl]-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 155993521
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
4-[3-(3,4-dimethoxyphenyl)propanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 108569787
(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724380
2-(2-methoxyphenyl)-1-(8-methoxyspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone
CID 126471836
1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
CID 126473582
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
CID 113074012
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 108536579

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one (CID 126474746) is 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one is COc1ccc(CCC(=O)N2CCC3(CC2)OCc2ccccc2O3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one?
The InChIKey is MRIOPSCOLWWBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-26-20-9-7-17(15-21(20)27-2)8-10-22(25)24-13-11-23(12-14-24)28-16-18-5-3-4-6-19(18)29-23/h3-7,9,15H,8,10-14,16H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one?
3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one has a molecular weight of 397.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one is sourced from PubChem (CID 126474746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).