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

C41H49N3O6S — CID 4023681

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

N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 4023681) has the molecular formula C41H49N3O6S and a molecular weight of 711.93 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 4023681
• Molecular Formula: C41H49N3O6S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.33
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSCCO)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C41H49N3O6S/c42-36-13-5-6-14-37(36)44-40(48)16-4-2-1-3-15-39(47)43-26-30-9-7-10-32(23-30)33-11-8-12-34(24-33)41-49-35(28-51-22-21-45)25-38(50-41)31-19-17-29(27-46)18-20-31/h5-14,17-20,23-24,35,38,41,45-46H,1-4,15-16,21-22,25-28,42H2,(H,43,47)(H,44,48)
• InChIKey: PSDUOGVNCIKSLM-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 143.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
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-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 4023681) is N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSCCO)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is PSDUOGVNCIKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O6S/c42-36-13-5-6-14-37(36)44-40(48)16-4-2-1-3-15-39(47)43-26-30-9-7-10-32(23-30)33-11-8-12-34(24-33)41-49-35(28-51-22-21-45)25-38(50-41)31-19-17-29(27-46)18-20-31/h5-14,17-20,23-24,35,38,41,45-46H,1-4,15-16,21-22,25-28,42H2,(H,43,47)(H,44,48).

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

N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 711.93 g/mol, XLogP of 7.29, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 4023681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).