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

C40H46N4O6 — CID 3976418

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 3976418) has the molecular formula C40H46N4O6 and a molecular weight of 678.83 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 3976418
• Molecular Formula: C40H46N4O6
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.34
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCOCC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H46N4O6/c41-35-7-1-2-8-36(35)43-39(47)10-4-9-38(46)42-25-29-5-3-6-33(23-29)30-15-17-32(18-16-30)40-49-34(26-44-19-21-48-22-20-44)24-37(50-40)31-13-11-28(27-45)12-14-31/h1-3,5-8,11-18,23,34,37,40,45H,4,9-10,19-22,24-27,41H2,(H,42,46)(H,43,47)
• InChIKey: CVIKQXJLJJTEAT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	5.73
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-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 3976418) is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCOCC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is CVIKQXJLJJTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O6/c41-35-7-1-2-8-36(35)43-39(47)10-4-9-38(46)42-25-29-5-3-6-33(23-29)30-15-17-32(18-16-30)40-49-34(26-44-19-21-48-22-20-44)24-37(50-40)31-13-11-28(27-45)12-14-31/h1-3,5-8,11-18,23,34,37,40,45H,4,9-10,19-22,24-27,41H2,(H,42,46)(H,43,47).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 678.83 g/mol, XLogP of 5.73, 13 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-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3976418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).