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

C48H61N5O5 — CID 3954449

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 3954449) has the molecular formula C48H61N5O5 and a molecular weight of 788.05 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 3954449
• Molecular Formula: C48H61N5O5
• Molecular Weight: 788.05 g/mol
• Exact Mass: 787.47
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCC4CN4CCCC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C48H61N5O5/c49-43-14-5-6-15-44(43)51-47(56)17-4-2-1-3-16-46(55)50-31-36-11-9-12-40(29-36)37-22-24-39(25-23-37)48-57-42(30-45(58-48)38-20-18-35(34-54)19-21-38)33-53-28-10-13-41(53)32-52-26-7-8-27-52/h5-6,9,11-12,14-15,18-25,29,41-42,45,48,54H,1-4,7-8,10,13,16-17,26-28,30-34,49H2,(H,50,55)(H,51,56)
• InChIKey: BVQLULZDISWYGI-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.05
LogP ≤ 5	8.13
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-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 3954449) is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCC4CN4CCCC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is BVQLULZDISWYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N5O5/c49-43-14-5-6-15-44(43)51-47(56)17-4-2-1-3-16-46(55)50-31-36-11-9-12-40(29-36)37-22-24-39(25-23-37)48-57-42(30-45(58-48)38-20-18-35(34-54)19-21-38)33-53-28-10-13-41(53)32-52-26-7-8-27-52/h5-6,9,11-12,14-15,18-25,29,41-42,45,48,54H,1-4,7-8,10,13,16-17,26-28,30-34,49H2,(H,50,55)(H,51,56).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 788.05 g/mol, XLogP of 8.13, 18 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-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3954449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).