N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide

C33H35N3O5 — CID 54019489

About N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide

N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide (PubChem CID 54019489) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
• PubChem CID: 54019489
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(CC(C)N(Cc2ccccc2)CC(O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C33H35N3O5/c1-24(19-26-13-16-30(17-14-26)34-25(2)37)35(21-27-9-5-3-6-10-27)22-32(38)29-15-18-33(31(20-29)36(39)40)41-23-28-11-7-4-8-12-28/h3-18,20,24,32,38H,19,21-23H2,1-2H3,(H,34,37)
• InChIKey: KXYGQIKIKYYKOT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 104.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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 N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide (CID 54019489) is N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide is CC(=O)Nc1ccc(CC(C)N(Cc2ccccc2)CC(O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide?

The InChIKey is KXYGQIKIKYYKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-24(19-26-13-16-30(17-14-26)34-25(2)37)35(21-27-9-5-3-6-10-27)22-32(38)29-15-18-33(31(20-29)36(39)40)41-23-28-11-7-4-8-12-28/h3-18,20,24,32,38H,19,21-23H2,1-2H3,(H,34,37).

What are the key properties of N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide?

N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 553.66 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 54019489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).