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

C25H36ClNO3S2 — CID 22758381

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CCN(C)CCCC2(c3ccccc3OC)SCCCS2)cc1OC.Cl
InChIInChI=1S/C25H35NO3S2.ClH/c1-26(16-13-20-11-12-23(28-3)24(19-20)29-4)15-7-14-25(30-17-8-18-31-25)21-9-5-6-10-22(21)27-2;/h5-6,9-12,19H,7-8,13-18H2,1-4H3;1H
InChIKeyADZUFQWKDVRYKL-UHFFFAOYSA-N
MW498.15 g/mol
LogP6.11
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 22758381) has the molecular formula C25H36ClNO3S2 and a molecular weight of 498.15 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID22758381
Molecular FormulaC25H36ClNO3S2
Molecular Weight498.15 g/mol
Exact Mass497.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CCN(C)CCCC2(c3ccccc3OC)SCCCS2)cc1OC.Cl
InChIInChI=1S/C25H35NO3S2.ClH/c1-26(16-13-20-11-12-23(28-3)24(19-20)29-4)15-7-14-25(30-17-8-18-31-25)21-9-5-6-10-22(21)27-2;/h5-6,9-12,19H,7-8,13-18H2,1-4H3;1H
InChIKeyADZUFQWKDVRYKL-UHFFFAOYSA-N
XLogP6.11
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.15
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride 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]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758370
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758419
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
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-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid
CID 70406661
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
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
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
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methylphenyl)pentanenitrile
CID 4074809
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride (CID 22758381) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride is COc1ccc(CCN(C)CCCC2(c3ccccc3OC)SCCCS2)cc1OC.Cl.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is ADZUFQWKDVRYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S2.ClH/c1-26(16-13-20-11-12-23(28-3)24(19-20)29-4)15-7-14-25(30-17-8-18-31-25)21-9-5-6-10-22(21)27-2;/h5-6,9-12,19H,7-8,13-18H2,1-4H3;1H.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 498.15 g/mol, XLogP of 6.11, 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-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 22758381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).