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

C46H52N4O5 — CID 3539369

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

N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 3539369) has the molecular formula C46H52N4O5 and a molecular weight of 740.94 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 3539369
• Molecular Formula: C46H52N4O5
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.39
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C46H52N4O5/c47-41-20-11-12-21-42(41)49-45(53)23-10-2-1-9-22-44(52)48-39-19-13-18-38(28-39)46-54-40(29-43(55-46)37-26-24-36(33-51)25-27-37)32-50(30-34-14-5-3-6-15-34)31-35-16-7-4-8-17-35/h3-8,11-21,24-28,40,43,46,51H,1-2,9-10,22-23,29-33,47H2,(H,48,52)(H,49,53)
• InChIKey: OSOSWAUUYVYLNE-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	8.93
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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 3539369) is N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is OSOSWAUUYVYLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O5/c47-41-20-11-12-21-42(41)49-45(53)23-10-2-1-9-22-44(52)48-39-19-13-18-38(28-39)46-54-40(29-43(55-46)37-26-24-36(33-51)25-27-37)32-50(30-34-14-5-3-6-15-34)31-35-16-7-4-8-17-35/h3-8,11-21,24-28,40,43,46,51H,1-2,9-10,22-23,29-33,47H2,(H,48,52)(H,49,53).

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

N'-(2-aminophenyl)-N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 740.94 g/mol, XLogP of 8.93, 18 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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 3539369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).