N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide

C32H37N5O6 — CID 68808506

About N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide (PubChem CID 68808506) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide
• PubChem CID: 68808506
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CN(CC(O)CN2CCOCC2)C(=O)NC2=COC=C(C3=CC=CCC3)O2)cc1
• InChI: InChI=1S/C32H37N5O6/c33-27-8-4-5-9-28(27)34-31(39)25-12-10-23(11-13-25)18-37(20-26(38)19-36-14-16-41-17-15-36)32(40)35-30-22-42-21-29(43-30)24-6-2-1-3-7-24/h1-2,4-6,8-13,21-22,26,38H,3,7,14-20,33H2,(H,34,39)(H,35,40)
• InChIKey: HHDMQRRGTKCJJS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 138.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.69
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)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide (CID 68808506) is N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN(CC(O)CN2CCOCC2)C(=O)NC2=COC=C(C3=CC=CCC3)O2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide?

The InChIKey is HHDMQRRGTKCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c33-27-8-4-5-9-28(27)34-31(39)25-12-10-23(11-13-25)18-37(20-26(38)19-36-14-16-41-17-15-36)32(40)35-30-22-42-21-29(43-30)24-6-2-1-3-7-24/h1-2,4-6,8-13,21-22,26,38H,3,7,14-20,33H2,(H,34,39)(H,35,40).

What are the key properties of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide has a molecular weight of 587.68 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzamide is sourced from PubChem (CID 68808506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).