3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

C28H31N3O3S — CID 19759177

IUPAC3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(Sc3cc4ccccc4nn3)cc2)cc1OC
InChIInChI=1S/C28H31N3O3S/c1-31(17-15-21-9-14-26(32-2)27(19-21)33-3)16-6-18-34-23-10-12-24(13-11-23)35-28-20-22-7-4-5-8-25(22)29-30-28/h4-5,7-14,19-20H,6,15-18H2,1-3H3
InChIKeyILODMFRNUAVTGQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.74
Rot. Bonds12

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

3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 19759177) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID19759177
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(Sc3cc4ccccc4nn3)cc2)cc1OC
InChIInChI=1S/C28H31N3O3S/c1-31(17-15-21-9-14-26(32-2)27(19-21)33-3)16-6-18-34-23-10-12-24(13-11-23)35-28-20-22-7-4-5-8-25(22)29-30-28/h4-5,7-14,19-20H,6,15-18H2,1-3H3
InChIKeyILODMFRNUAVTGQ-UHFFFAOYSA-N
XLogP5.74
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid
CID 19759124
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[2-(3-bromophenoxy)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 55356635
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydro-1H-inden-1-ol
CID 70363647
4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol
CID 135554910
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine
CID 152759009
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine
CID 19759103
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205

Frequently Asked Questions

What is the IUPAC name of 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (CID 19759177) is 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(Sc3cc4ccccc4nn3)cc2)cc1OC.
What is the InChIKey of 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is ILODMFRNUAVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-31(17-15-21-9-14-26(32-2)27(19-21)33-3)16-6-18-34-23-10-12-24(13-11-23)35-28-20-22-7-4-5-8-25(22)29-30-28/h4-5,7-14,19-20H,6,15-18H2,1-3H3.
What are the key properties of 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 489.64 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 19759177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).