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

C24H32FNO2S2 — CID 22758370

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCC2(c3ccc(F)cc3)SCCCS2)cc1OC
InChIInChI=1S/C24H32FNO2S2/c1-26(15-12-19-6-11-22(27-2)23(18-19)28-3)14-4-13-24(29-16-5-17-30-24)20-7-9-21(25)10-8-20/h6-11,18H,4-5,12-17H2,1-3H3
InChIKeyNJUIRDZTLBNGKY-UHFFFAOYSA-N
MW449.66 g/mol
LogP5.82
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine (PubChem CID 22758370) has the molecular formula C24H32FNO2S2 and a molecular weight of 449.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
PubChem CID22758370
Molecular FormulaC24H32FNO2S2
Molecular Weight449.66 g/mol
Exact Mass449.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCC2(c3ccc(F)cc3)SCCCS2)cc1OC
InChIInChI=1S/C24H32FNO2S2/c1-26(15-12-19-6-11-22(27-2)23(18-19)28-3)14-4-13-24(29-16-5-17-30-24)20-7-9-21(25)10-8-20/h6-11,18H,4-5,12-17H2,1-3H3
InChIKeyNJUIRDZTLBNGKY-UHFFFAOYSA-N
XLogP5.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758419
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
CID 22758381
3-[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 59815173
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine
CID 88806920
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine
CID 88806730
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 88806816
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid
CID 70406661

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine (CID 22758370) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine is COc1ccc(CCN(C)CCCC2(c3ccc(F)cc3)SCCCS2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
The InChIKey is NJUIRDZTLBNGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO2S2/c1-26(15-12-19-6-11-22(27-2)23(18-19)28-3)14-4-13-24(29-16-5-17-30-24)20-7-9-21(25)10-8-20/h6-11,18H,4-5,12-17H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine has a molecular weight of 449.66 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 22758370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).