N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride

C30H50Cl2N2O4S — CID 14346563

IUPACN-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride
SMILESCCc1c(CCNCCCSCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C30H48N2O4S.2ClH/c1-7-25-23(11-13-27(33-3)29(25)35-5)15-19-31-17-9-21-37-22-10-18-32-20-16-24-12-14-28(34-4)30(36-6)26(24)8-2;;/h11-14,31-32H,7-10,15-22H2,1-6H3;2*1H
InChIKeyBNWRJAZAQDLCFC-UHFFFAOYSA-N
MW605.71 g/mol
LogP6.17
Rot. Bonds20

About N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride

N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride (PubChem CID 14346563) has the molecular formula C30H50Cl2N2O4S and a molecular weight of 605.71 g/mol. Its IUPAC name is N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride
PubChem CID14346563
Molecular FormulaC30H50Cl2N2O4S
Molecular Weight605.71 g/mol
Exact Mass604.29
IUPAC NameN-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride
SMILESCCc1c(CCNCCCSCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C30H48N2O4S.2ClH/c1-7-25-23(11-13-27(33-3)29(25)35-5)15-19-31-17-9-21-37-22-10-18-32-20-16-24-12-14-28(34-4)30(36-6)26(24)8-2;;/h11-14,31-32H,7-10,15-22H2,1-6H3;2*1H
InChIKeyBNWRJAZAQDLCFC-UHFFFAOYSA-N
XLogP6.17
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride 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,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
CID 14346577
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 70045441
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670
2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
CID 14346520
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 103523799
1-(2-ethyl-3,4-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347553
1-(6-ethyl-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117323985

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride?
The IUPAC name of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride (CID 14346563) is N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride.
What is the SMILES notation for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride?
The canonical SMILES for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride is CCc1c(CCNCCCSCCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl.
What is the InChIKey of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride?
The InChIKey is BNWRJAZAQDLCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O4S.2ClH/c1-7-25-23(11-13-27(33-3)29(25)35-5)15-19-31-17-9-21-37-22-10-18-32-20-16-24-12-14-28(34-4)30(36-6)26(24)8-2;;/h11-14,31-32H,7-10,15-22H2,1-6H3;2*1H.
What are the key properties of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride?
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride has a molecular weight of 605.71 g/mol, XLogP of 6.17, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 14346563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).