N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride

C28H46Cl2N2O5 — CID 70535825

About N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride (PubChem CID 70535825) has the molecular formula C28H46Cl2N2O5 and a molecular weight of 561.59 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride
• PubChem CID: 70535825
• Molecular Formula: C28H46Cl2N2O5
• Molecular Weight: 561.59 g/mol
• Exact Mass: 560.28
• IUPAC Name: N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride
• SMILES: COc1ccc(CCN(C)CCCC(CN)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC.Cl.Cl
• InChI: InChI=1S/C28H44N2O5.2ClH/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5;;/h10-11,16-18,20H,9,12-15,19,29H2,1-8H3;2*1H
• InChIKey: YTACDVQYNUCGMU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride?

The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride (CID 70535825) is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride.

What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride?

The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride is COc1ccc(CCN(C)CCCC(CN)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC.Cl.Cl.

What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride?

The InChIKey is YTACDVQYNUCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5.2ClH/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5;;/h10-11,16-18,20H,9,12-15,19,29H2,1-8H3;2*1H.

What are the key properties of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride?

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride has a molecular weight of 561.59 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 70535825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).