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

C46H52N4O5 — CID 4006918

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

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 4006918) has the molecular formula C46H52N4O5 and a molecular weight of 740.94 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 4006918
• Molecular Formula: C46H52N4O5
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.39
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1
• InChI: InChI=1S/C46H52N4O5/c1-32(35-13-4-3-5-14-35)50(2)30-40-28-43(36-24-22-33(31-51)23-25-36)55-46(54-40)39-17-11-16-38(27-39)37-15-10-12-34(26-37)29-48-44(52)20-8-9-21-45(53)49-42-19-7-6-18-41(42)47/h3-7,10-19,22-27,32,40,43,46,51H,8-9,20-21,28-31,47H2,1-2H3,(H,48,52)(H,49,53)
• InChIKey: CSOLJZNEIYTLQK-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 4006918) is N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1.

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

The InChIKey is CSOLJZNEIYTLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O5/c1-32(35-13-4-3-5-14-35)50(2)30-40-28-43(36-24-22-33(31-51)23-25-36)55-46(54-40)39-17-11-16-38(27-39)37-15-10-12-34(26-37)29-48-44(52)20-8-9-21-45(53)49-42-19-7-6-18-41(42)47/h3-7,10-19,22-27,32,40,43,46,51H,8-9,20-21,28-31,47H2,1-2H3,(H,48,52)(H,49,53).

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

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 740.94 g/mol, XLogP of 8.48, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 4006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).