N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

C29H32N4O8 — CID 4135000

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (PubChem CID 4135000) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
• PubChem CID: 4135000
• Molecular Formula: C29H32N4O8
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
• SMILES: O=C(CN(CCCN1CCOCC1)C(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C29H32N4O8/c34-28(32(19-25-3-1-14-39-25)18-22-4-9-26-27(17-22)41-21-40-26)20-31(11-2-10-30-12-15-38-16-13-30)29(35)23-5-7-24(8-6-23)33(36)37/h1,3-9,14,17H,2,10-13,15-16,18-21H2
• InChIKey: RWWLQPATAYBFJJ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 127.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (CID 4135000) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is O=C(CN(CCCN1CCOCC1)C(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?

The InChIKey is RWWLQPATAYBFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8/c34-28(32(19-25-3-1-14-39-25)18-22-4-9-26-27(17-22)41-21-40-26)20-31(11-2-10-30-12-15-38-16-13-30)29(35)23-5-7-24(8-6-23)33(36)37/h1,3-9,14,17H,2,10-13,15-16,18-21H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide has a molecular weight of 564.60 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 4135000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).