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

C42H50N4O6 — CID 3332714

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

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 3332714) has the molecular formula C42H50N4O6 and a molecular weight of 706.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 3332714
• Molecular Formula: C42H50N4O6
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.37
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1
• InChI: InChI=1S/C42H50N4O6/c1-50-28-35-12-7-21-46(35)26-36-24-39(31-19-17-29(27-47)18-20-31)52-42(51-36)34-11-5-10-33(23-34)32-9-4-8-30(22-32)25-44-40(48)15-6-16-41(49)45-38-14-3-2-13-37(38)43/h2-5,8-11,13-14,17-20,22-23,35-36,39,42,47H,6-7,12,15-16,21,24-28,43H2,1H3,(H,44,48)(H,45,49)
• InChIKey: SNWDAYDEUMALFG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 3332714) is N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1.

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

The InChIKey is SNWDAYDEUMALFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O6/c1-50-28-35-12-7-21-46(35)26-36-24-39(31-19-17-29(27-47)18-20-31)52-42(51-36)34-11-5-10-33(23-34)32-9-4-8-30(22-32)25-44-40(48)15-6-16-41(49)45-38-14-3-2-13-37(38)43/h2-5,8-11,13-14,17-20,22-23,35-36,39,42,47H,6-7,12,15-16,21,24-28,43H2,1H3,(H,44,48)(H,45,49).

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

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 706.88 g/mol, XLogP of 6.51, 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-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3332714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).