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

C39H46N4O5 — CID 4551590

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

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 4551590) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 4551590
• Molecular Formula: C39H46N4O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.35
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C39H46N4O5/c1-27(29-11-4-3-5-12-29)43(2)25-33-24-36(30-21-19-28(26-44)20-22-30)48-39(47-33)31-13-10-14-32(23-31)41-37(45)17-8-9-18-38(46)42-35-16-7-6-15-34(35)40/h3-7,10-16,19-23,27,33,36,39,44H,8-9,17-18,24-26,40H2,1-2H3,(H,41,45)(H,42,46)
• InChIKey: VUHQBECRAACFRH-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.14
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-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 4551590) is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

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

The InChIKey is VUHQBECRAACFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-27(29-11-4-3-5-12-29)43(2)25-33-24-36(30-21-19-28(26-44)20-22-30)48-39(47-33)31-13-10-14-32(23-31)41-37(45)17-8-9-18-38(46)42-35-16-7-6-15-34(35)40/h3-7,10-16,19-23,27,33,36,39,44H,8-9,17-18,24-26,40H2,1-2H3,(H,41,45)(H,42,46).

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

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 650.82 g/mol, XLogP of 7.14, 14 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-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 4551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).