N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

C40H47N3O6S — CID 3569787

About N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (PubChem CID 3569787) has the molecular formula C40H47N3O6S and a molecular weight of 697.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• PubChem CID: 3569787
• Molecular Formula: C40H47N3O6S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.32
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• SMILES: COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C40H47N3O6S/c1-47-35-12-8-9-13-37(35)50-27-32-24-36(30-20-18-29(26-44)19-21-30)49-40(48-32)31-22-16-28(17-23-31)25-42-38(45)14-4-2-3-5-15-39(46)43-34-11-7-6-10-33(34)41/h6-13,16-23,32,36,40,44H,2-5,14-15,24-27,41H2,1H3,(H,42,45)(H,43,46)
• InChIKey: HUOOOIJAABROGO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (CID 3569787) is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The InChIKey is HUOOOIJAABROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O6S/c1-47-35-12-8-9-13-37(35)50-27-32-24-36(30-20-18-29(26-44)19-21-30)49-40(48-32)31-22-16-28(17-23-31)25-42-38(45)14-4-2-3-5-15-39(46)43-34-11-7-6-10-33(34)41/h6-13,16-23,32,36,40,44H,2-5,14-15,24-27,41H2,1H3,(H,42,45)(H,43,46).

What are the key properties of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide has a molecular weight of 697.90 g/mol, XLogP of 7.70, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3569787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).