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

C27H31N3O5 — CID 4302814

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

N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 4302814) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
• PubChem CID: 4302814
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C27H31N3O5/c1-19(2)15-29(27(32)23-12-10-20(3)25(14-23)30(33)34)18-26(31)28(16-22-8-6-5-7-9-22)17-24-13-11-21(4)35-24/h5-14,19H,15-18H2,1-4H3
• InChIKey: NQTOVGHTUROIOV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 96.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methylpropyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide (CID 4302814) is N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide.

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

The canonical SMILES for N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)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-methylpropyl)-3-nitrobenzamide?

The InChIKey is NQTOVGHTUROIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-19(2)15-29(27(32)23-12-10-20(3)25(14-23)30(33)34)18-26(31)28(16-22-8-6-5-7-9-22)17-24-13-11-21(4)35-24/h5-14,19H,15-18H2,1-4H3.

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

N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 477.56 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4302814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).