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

C40H48N4O6 — CID 3446257

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

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 3446257) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 3446257
• Molecular Formula: C40H48N4O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.36
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: CC(C(O)c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C40H48N4O6/c1-27(39(48)30-11-4-3-5-12-30)44(2)25-33-24-36(29-21-19-28(26-45)20-22-29)50-40(49-33)31-13-10-14-32(23-31)42-37(46)17-8-9-18-38(47)43-35-16-7-6-15-34(35)41/h3-7,10-16,19-23,27,33,36,39-40,45,48H,8-9,17-18,24-26,41H2,1-2H3,(H,42,46)(H,43,47)
• InChIKey: SVZMMHYUIOOCBO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 146.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	6.50
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-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 3446257) is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is CC(C(O)c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1.

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

The InChIKey is SVZMMHYUIOOCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-27(39(48)30-11-4-3-5-12-30)44(2)25-33-24-36(29-21-19-28(26-45)20-22-29)50-40(49-33)31-13-10-14-32(23-31)42-37(46)17-8-9-18-38(47)43-35-16-7-6-15-34(35)41/h3-7,10-16,19-23,27,33,36,39-40,45,48H,8-9,17-18,24-26,41H2,1-2H3,(H,42,46)(H,43,47).

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

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 680.85 g/mol, XLogP of 6.50, 15 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-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 3446257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).