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

C46H49N5O5 — CID 3387840

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

N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 3387840) has the molecular formula C46H49N5O5 and a molecular weight of 751.93 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 3387840
• Molecular Formula: C46H49N5O5
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.37
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(Cn4cnc5ccccc54)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C46H49N5O5/c47-39-12-5-6-13-40(39)50-45(54)17-4-2-1-3-16-44(53)48-28-33-10-9-11-37(26-33)34-22-24-36(25-23-34)46-55-38(29-51-31-49-41-14-7-8-15-42(41)51)27-43(56-46)35-20-18-32(30-52)19-21-35/h5-15,18-26,31,38,43,46,52H,1-4,16-17,27-30,47H2,(H,48,53)(H,50,54)
• InChIKey: PGDWIERAEGAARM-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
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-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 3387840) is N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(Cn4cnc5ccccc54)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is PGDWIERAEGAARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O5/c47-39-12-5-6-13-40(39)50-45(54)17-4-2-1-3-16-44(53)48-28-33-10-9-11-37(26-33)34-22-24-36(25-23-34)46-55-38(29-51-31-49-41-14-7-8-15-42(41)51)27-43(56-46)35-20-18-32(30-52)19-21-35/h5-15,18-26,31,38,43,46,52H,1-4,16-17,27-30,47H2,(H,48,53)(H,50,54).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 751.93 g/mol, XLogP of 8.62, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3387840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).