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

C45H47N5O5 — CID 3620942

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

N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 3620942) has the molecular formula C45H47N5O5 and a molecular weight of 737.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 3620942
• Molecular Formula: C45H47N5O5
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.36
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C45H47N5O5/c46-38-12-6-7-13-39(38)49-44(53)17-3-1-2-16-43(52)47-27-35-10-4-5-11-37(35)32-22-24-34(25-23-32)45-54-36(28-50-30-48-40-14-8-9-15-41(40)50)26-42(55-45)33-20-18-31(29-51)19-21-33/h4-15,18-25,30,36,42,45,51H,1-3,16-17,26-29,46H2,(H,47,52)(H,49,53)
• InChIKey: TYCZDAQXXBEPRB-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	8.23
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-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 3620942) is N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is TYCZDAQXXBEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O5/c46-38-12-6-7-13-39(38)49-44(53)17-3-1-2-16-43(52)47-27-35-10-4-5-11-37(35)32-22-24-34(25-23-32)45-54-36(28-50-30-48-40-14-8-9-15-41(40)50)26-42(55-45)33-20-18-31(29-51)19-21-33/h4-15,18-25,30,36,42,45,51H,1-3,16-17,26-29,46H2,(H,47,52)(H,49,53).

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

N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 737.90 g/mol, XLogP of 8.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 3620942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).