2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H31N3O6 — CID 133195398

About 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195398) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133195398
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1cc(OCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H31N3O6/c1-20(2)29-28(33)25(16-21-10-6-4-7-11-21)30(18-22-12-8-5-9-13-22)27(32)19-37-23-14-15-24(31(34)35)26(17-23)36-3/h4-15,17,20,25H,16,18-19H2,1-3H3,(H,29,33)
• InChIKey: OHBINOQJUAVTMC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195398) is 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cc(OCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)ccc1[N+](=O)[O-].

What is the InChIKey of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is OHBINOQJUAVTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-20(2)29-28(33)25(16-21-10-6-4-7-11-21)30(18-22-12-8-5-9-13-22)27(32)19-37-23-14-15-24(31(34)35)26(17-23)36-3/h4-15,17,20,25H,16,18-19H2,1-3H3,(H,29,33).

What are the key properties of 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 505.57 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).