N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C39H46N4O7 — CID 3539069

About N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 3539069) has the molecular formula C39H46N4O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 3539069
• Molecular Formula: C39H46N4O7
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.34
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: CN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1)CC(O)c1cccc(O)c1
• InChI: InChI=1S/C39H46N4O7/c1-43(24-35(46)28-8-7-11-31(45)21-28)23-32-22-36(27-18-16-26(25-44)17-19-27)50-39(49-32)29-9-6-10-30(20-29)41-37(47)14-4-5-15-38(48)42-34-13-3-2-12-33(34)40/h2-3,6-13,16-21,32,35-36,39,44-46H,4-5,14-15,22-25,40H2,1H3,(H,41,47)(H,42,48)
• InChIKey: YGDGVUNVKMEZDU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 166.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 3539069) is N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is CN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1)CC(O)c1cccc(O)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The InChIKey is YGDGVUNVKMEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O7/c1-43(24-35(46)28-8-7-11-31(45)21-28)23-32-22-36(27-18-16-26(25-44)17-19-27)50-39(49-32)29-9-6-10-30(20-29)41-37(47)14-4-5-15-38(48)42-34-13-3-2-12-33(34)40/h2-3,6-13,16-21,32,35-36,39,44-46H,4-5,14-15,22-25,40H2,1H3,(H,41,47)(H,42,48).

What are the key properties of N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 682.82 g/mol, XLogP of 5.82, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 3539069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).