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

C49H74N4O5 — CID 3945829

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

N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (PubChem CID 3945829) has the molecular formula C49H74N4O5 and a molecular weight of 799.15 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• PubChem CID: 3945829
• Molecular Formula: C49H74N4O5
• Molecular Weight: 799.15 g/mol
• Exact Mass: 798.57
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• SMILES: CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C49H74N4O5/c1-3-5-7-9-13-19-33-53(34-20-14-10-8-6-4-2)37-43-35-46(41-29-27-40(38-54)28-30-41)58-49(57-43)42-31-25-39(26-32-42)36-51-47(55)23-15-11-12-16-24-48(56)52-45-22-18-17-21-44(45)50/h17-18,21-22,25-32,43,46,49,54H,3-16,19-20,23-24,33-38,50H2,1-2H3,(H,51,55)(H,52,56)
• InChIKey: RBKSMUAFIGXNFS-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.15
LogP ≤ 5	10.93
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-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (CID 3945829) is N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is RBKSMUAFIGXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N4O5/c1-3-5-7-9-13-19-33-53(34-20-14-10-8-6-4-2)37-43-35-46(41-29-27-40(38-54)28-30-41)58-49(57-43)42-31-25-39(26-32-42)36-51-47(55)23-15-11-12-16-24-48(56)52-45-22-18-17-21-44(45)50/h17-18,21-22,25-32,43,46,49,54H,3-16,19-20,23-24,33-38,50H2,1-2H3,(H,51,55)(H,52,56).

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

N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide has a molecular weight of 799.15 g/mol, XLogP of 10.93, 29 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3945829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).