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

C22H27NO4 — CID 126474369

IUPAC1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESCOc1ccc(CCN2CCC3(CC2)OCc2ccccc2O3)cc1OC
InChIInChI=1S/C22H27NO4/c1-24-20-8-7-17(15-21(20)25-2)9-12-23-13-10-22(11-14-23)26-16-18-5-3-4-6-19(18)27-22/h3-8,15H,9-14,16H2,1-2H3
InChIKeyLPILIQKJPCLJBF-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.65
Rot. Bonds5

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

1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] (PubChem CID 126474369) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine].

Molecular Properties

Compound Name1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
PubChem CID126474369
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESCOc1ccc(CCN2CCC3(CC2)OCc2ccccc2O3)cc1OC
InChIInChI=1S/C22H27NO4/c1-24-20-8-7-17(15-21(20)25-2)9-12-23-13-10-22(11-14-23)26-16-18-5-3-4-6-19(18)27-22/h3-8,15H,9-14,16H2,1-2H3
InChIKeyLPILIQKJPCLJBF-UHFFFAOYSA-N
XLogP3.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
CID 126474746
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
2-(3,4-dimethoxyphenyl)-N-methyl-N-[[3-(2-piperidin-1-ylethyl)phenyl]methyl]ethanamine
CID 71034554
4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667283
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 25149010
11-[[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 15481932
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine
CID 54591654
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
3-(3,4-dimethoxyphenyl)-N-(2-methoxy-5-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylphenyl)propanamide
CID 11656526

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The IUPAC name of 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] (CID 126474369) is 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine].
What is the SMILES notation for 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The canonical SMILES for 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] is COc1ccc(CCN2CCC3(CC2)OCc2ccccc2O3)cc1OC.
What is the InChIKey of 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The InChIKey is LPILIQKJPCLJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-24-20-8-7-17(15-21(20)25-2)9-12-23-13-10-22(11-14-23)26-16-18-5-3-4-6-19(18)27-22/h3-8,15H,9-14,16H2,1-2H3.
What are the key properties of 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] has a molecular weight of 369.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] is sourced from PubChem (CID 126474369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).