N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

C29H34N4O6 — CID 3285718

About N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (PubChem CID 3285718) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
• PubChem CID: 3285718
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C29H34N4O6/c1-22-8-10-25(18-27(22)33(36)37)29(35)31(13-12-30-14-16-38-17-15-30)21-28(34)32(19-24-6-4-3-5-7-24)20-26-11-9-23(2)39-26/h3-11,18H,12-17,19-21H2,1-2H3
• InChIKey: MYIMANYODXUOBX-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 109.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (CID 3285718) is N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The InChIKey is MYIMANYODXUOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-22-8-10-25(18-27(22)33(36)37)29(35)31(13-12-30-14-16-38-17-15-30)21-28(34)32(19-24-6-4-3-5-7-24)20-26-11-9-23(2)39-26/h3-11,18H,12-17,19-21H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide has a molecular weight of 534.61 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is sourced from PubChem (CID 3285718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).