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

C43H52N4O5 — CID 5009189

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

N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 5009189) has the molecular formula C43H52N4O5 and a molecular weight of 704.91 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 5009189
• Molecular Formula: C43H52N4O5
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.39
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCCCC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C43H52N4O5/c44-38-12-4-5-13-39(38)46-42(50)15-9-14-41(49)45-28-32-10-8-11-36(26-32)33-20-22-35(23-21-33)43-51-37(29-47-24-6-2-1-3-7-25-47)27-40(52-43)34-18-16-31(30-48)17-19-34/h4-5,8,10-13,16-23,26,37,40,43,48H,1-3,6-7,9,14-15,24-25,27-30,44H2,(H,45,49)(H,46,50)
• InChIKey: JGJDXVPDHVARFE-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 5009189) is N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCCCC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is JGJDXVPDHVARFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O5/c44-38-12-4-5-13-39(38)46-42(50)15-9-14-41(49)45-28-32-10-8-11-36(26-32)33-20-22-35(23-21-33)43-51-37(29-47-24-6-2-1-3-7-25-47)27-40(52-43)34-18-16-31(30-48)17-19-34/h4-5,8,10-13,16-23,26,37,40,43,48H,1-3,6-7,9,14-15,24-25,27-30,44H2,(H,45,49)(H,46,50).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 704.91 g/mol, XLogP of 7.66, 13 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-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 5009189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).