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

C43H52N4O5 — CID 4673963

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

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 4673963) has the molecular formula C43H52N4O5 and a molecular weight of 704.91 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 4673963
• Molecular Formula: C43H52N4O5
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.39
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCCCCC(=O)Nc4ccccc4N)c3)c2)O1
• InChI: InChI=1S/C43H52N4O5/c1-3-24-47(2)29-37-27-40(33-22-20-31(30-48)21-23-33)52-43(51-37)36-15-11-14-35(26-36)34-13-10-12-32(25-34)28-45-41(49)18-6-4-5-7-19-42(50)46-39-17-9-8-16-38(39)44/h3,8-17,20-23,25-26,37,40,43,48H,1,4-7,18-19,24,27-30,44H2,2H3,(H,45,49)(H,46,50)
• InChIKey: BHTPRDXVKPYYAW-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 4673963) is N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)CCCCCCC(=O)Nc4ccccc4N)c3)c2)O1.

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

The InChIKey is BHTPRDXVKPYYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O5/c1-3-24-47(2)29-37-27-40(33-22-20-31(30-48)21-23-33)52-43(51-37)36-15-11-14-35(26-36)34-13-10-12-32(25-34)28-45-41(49)18-6-4-5-7-19-42(50)46-39-17-9-8-16-38(39)44/h3,8-17,20-23,25-26,37,40,43,48H,1,4-7,18-19,24,27-30,44H2,2H3,(H,45,49)(H,46,50).

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

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 704.91 g/mol, XLogP of 7.69, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 4673963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).