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

C35H48ClN3O2S2 — CID 23560855

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

N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (PubChem CID 23560855) has the molecular formula C35H48ClN3O2S2 and a molecular weight of 642.38 g/mol. Its IUPAC name is N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
• PubChem CID: 23560855
• Molecular Formula: C35H48ClN3O2S2
• Molecular Weight: 642.38 g/mol
• Exact Mass: 641.29
• IUPAC Name: N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
• SMILES: COc1ccc(CSCCNCCN(CCSCc2ccc(OC)cc2)CC2CN(C)CCC2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C35H48ClN3O2S2/c1-38-19-16-35(30-8-10-32(36)11-9-30)31(24-38)25-39(21-23-43-27-29-6-14-34(41-3)15-7-29)20-17-37-18-22-42-26-28-4-12-33(40-2)13-5-28/h4-15,31,35,37H,16-27H2,1-3H3
• InChIKey: WPWOLJZPSDGYBO-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.38
LogP ≤ 5	7.15
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'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (CID 23560855) is N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

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

The canonical SMILES for N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is COc1ccc(CSCCNCCN(CCSCc2ccc(OC)cc2)CC2CN(C)CCC2c2ccc(Cl)cc2)cc1.

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

The InChIKey is WPWOLJZPSDGYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN3O2S2/c1-38-19-16-35(30-8-10-32(36)11-9-30)31(24-38)25-39(21-23-43-27-29-6-14-34(41-3)15-7-29)20-17-37-18-22-42-26-28-4-12-33(40-2)13-5-28/h4-15,31,35,37H,16-27H2,1-3H3.

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

N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine has a molecular weight of 642.38 g/mol, XLogP of 7.15, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N,N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 23560855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).