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

C37H48N4O6 — CID 4650364

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

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (PubChem CID 4650364) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• PubChem CID: 4650364
• Molecular Formula: C37H48N4O6
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.36
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C37H48N4O6/c1-45-25-30-7-6-20-41(30)23-31-21-34(28-16-14-27(24-42)15-17-28)47-37(46-31)29-18-12-26(13-19-29)22-39-35(43)10-4-5-11-36(44)40-33-9-3-2-8-32(33)38/h2-3,8-9,12-19,30-31,34,37,42H,4-7,10-11,20-25,38H2,1H3,(H,39,43)(H,40,44)
• InChIKey: MELUTIVLAYTUCO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	5.23
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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (CID 4650364) is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

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

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

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

The InChIKey is MELUTIVLAYTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-45-25-30-7-6-20-41(30)23-31-21-34(28-16-14-27(24-42)15-17-28)47-37(46-31)29-18-12-26(13-19-29)22-39-35(43)10-4-5-11-36(44)40-33-9-3-2-8-32(33)38/h2-3,8-9,12-19,30-31,34,37,42H,4-7,10-11,20-25,38H2,1H3,(H,39,43)(H,40,44).

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

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide has a molecular weight of 644.81 g/mol, XLogP of 5.23, 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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 4650364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).