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

C38H50N4O6 — CID 3981058

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

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 3981058) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 3981058
• Molecular Formula: C38H50N4O6
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.37
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C38H50N4O6/c1-46-26-31-12-9-21-42(31)24-32-23-35(28-19-17-27(25-43)18-20-28)48-38(47-32)29-10-8-11-30(22-29)40-36(44)15-4-2-3-5-16-37(45)41-34-14-7-6-13-33(34)39/h6-8,10-11,13-14,17-20,22,31-32,35,38,43H,2-5,9,12,15-16,21,23-26,39H2,1H3,(H,40,44)(H,41,45)
• InChIKey: CACLLGHALDKHSA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	6.34
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-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 3981058) is N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)c2)O1.

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

The InChIKey is CACLLGHALDKHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-46-26-31-12-9-21-42(31)24-32-23-35(28-19-17-27(25-43)18-20-28)48-38(47-32)29-10-8-11-30(22-29)40-36(44)15-4-2-3-5-16-37(45)41-34-14-7-6-13-33(34)39/h6-8,10-11,13-14,17-20,22,31-32,35,38,43H,2-5,9,12,15-16,21,23-26,39H2,1H3,(H,40,44)(H,41,45).

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

N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 658.84 g/mol, XLogP of 6.34, 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-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 3981058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).