N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

C37H50ClN3O2S2 — CID 21138078

About N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (PubChem CID 21138078) has the molecular formula C37H50ClN3O2S2 and a molecular weight of 668.41 g/mol. Its IUPAC name is N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
• PubChem CID: 21138078
• Molecular Formula: C37H50ClN3O2S2
• Molecular Weight: 668.41 g/mol
• Exact Mass: 667.30
• IUPAC Name: N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
• SMILES: COc1ccc(CSCCNCCN(CCSCc2ccc(OC)cc2)CC2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
• InChI: InChI=1S/C37H50ClN3O2S2/c1-40-32-12-17-37(40)36(35(24-32)30-8-10-31(38)11-9-30)25-41(21-23-45-27-29-6-15-34(43-3)16-7-29)20-18-39-19-22-44-26-28-4-13-33(42-2)14-5-28/h4-11,13-16,32,35-37,39H,12,17-27H2,1-3H3
• InChIKey: VRWFKLNKEWDAKU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.41
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (CID 21138078) is N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is COc1ccc(CSCCNCCN(CCSCc2ccc(OC)cc2)CC2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1.

What is the InChIKey of N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?

The InChIKey is VRWFKLNKEWDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50ClN3O2S2/c1-40-32-12-17-37(40)36(35(24-32)30-8-10-31(38)11-9-30)25-41(21-23-45-27-29-6-15-34(43-3)16-7-29)20-18-39-19-22-44-26-28-4-13-33(42-2)14-5-28/h4-11,13-16,32,35-37,39H,12,17-27H2,1-3H3.

What are the key properties of N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?

N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine has a molecular weight of 668.41 g/mol, XLogP of 7.68, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 21138078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).