2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine

C25H35NO4S2 — CID 88806408

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CC(CC2SCCS2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H35NO4S2/c1-26(11-10-18-6-8-21(27-2)23(14-18)29-4)17-20(16-25-31-12-13-32-25)19-7-9-22(28-3)24(15-19)30-5/h6-9,14-15,20,25H,10-13,16-17H2,1-5H3
InChIKeyJYNAVLUDGMOYIC-UHFFFAOYSA-N
MW477.69 g/mol
LogP5.18
Rot. Bonds12

About 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine

2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine (PubChem CID 88806408) has the molecular formula C25H35NO4S2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine
PubChem CID88806408
Molecular FormulaC25H35NO4S2
Molecular Weight477.69 g/mol
Exact Mass477.20
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CC(CC2SCCS2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H35NO4S2/c1-26(11-10-18-6-8-21(27-2)23(14-18)29-4)17-20(16-25-31-12-13-32-25)19-7-9-22(28-3)24(15-19)30-5/h6-9,14-15,20,25H,10-13,16-17H2,1-5H3
InChIKeyJYNAVLUDGMOYIC-UHFFFAOYSA-N
XLogP5.18
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241
1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol
CID 4852479
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
2-(3,4-dimethoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 23935467
2-ethyl-N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251725
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 67814076
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyladamantan-2-amine
CID 783806

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine (CID 88806408) is 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine is COc1ccc(CCN(C)CC(CC2SCCS2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine?
The InChIKey is JYNAVLUDGMOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S2/c1-26(11-10-18-6-8-21(27-2)23(14-18)29-4)17-20(16-25-31-12-13-32-25)19-7-9-22(28-3)24(15-19)30-5/h6-9,14-15,20,25H,10-13,16-17H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine?
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine has a molecular weight of 477.69 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 88806408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).