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

C25H35NO3S2 — CID 22758419

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
SMILESCOc1cccc(C2(CCCN(C)CCc3ccc(OC)c(OC)c3)SCCCS2)c1
InChIInChI=1S/C25H35NO3S2/c1-26(15-12-20-10-11-23(28-3)24(18-20)29-4)14-6-13-25(30-16-7-17-31-25)21-8-5-9-22(19-21)27-2/h5,8-11,18-19H,6-7,12-17H2,1-4H3
InChIKeyUJXIDZWMSUPMNC-UHFFFAOYSA-N
MW461.69 g/mol
LogP5.69
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine (PubChem CID 22758419) has the molecular formula C25H35NO3S2 and a molecular weight of 461.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
PubChem CID22758419
Molecular FormulaC25H35NO3S2
Molecular Weight461.69 g/mol
Exact Mass461.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
SMILESCOc1cccc(C2(CCCN(C)CCc3ccc(OC)c(OC)c3)SCCCS2)c1
InChIInChI=1S/C25H35NO3S2/c1-26(15-12-20-10-11-23(28-3)24(18-20)29-4)14-6-13-25(30-16-7-17-31-25)21-8-5-9-22(19-21)27-2/h5,8-11,18-19H,6-7,12-17H2,1-4H3
InChIKeyUJXIDZWMSUPMNC-UHFFFAOYSA-N
XLogP5.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758370
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
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride
CID 88806286
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid
CID 70406661
N-[2-(3-bromophenoxy)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 55356635
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine (CID 22758419) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine is COc1cccc(C2(CCCN(C)CCc3ccc(OC)c(OC)c3)SCCCS2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
The InChIKey is UJXIDZWMSUPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S2/c1-26(15-12-20-10-11-23(28-3)24(18-20)29-4)14-6-13-25(30-16-7-17-31-25)21-8-5-9-22(19-21)27-2/h5,8-11,18-19H,6-7,12-17H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine has a molecular weight of 461.69 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 22758419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).