N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

C31H34BrN3O3 — CID 46372531

About N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 46372531) has the molecular formula C31H34BrN3O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
• PubChem CID: 46372531
• Molecular Formula: C31H34BrN3O3
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.18
• IUPAC Name: N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
• SMILES: CCCCN(CCCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)Cc1ccccc1
• InChI: InChI=1S/C31H34BrN3O3/c1-2-3-18-34(22-24-11-5-4-6-12-24)19-10-17-33-30(36)23-35-27-15-7-8-16-28(27)38-29(31(35)37)21-25-13-9-14-26(32)20-25/h4-9,11-16,20-21H,2-3,10,17-19,22-23H2,1H3,(H,33,36)/b29-21+
• InChIKey: NIVOZKCSVMEDIV-XHLNEMQHSA-N
• XLogP: 6.02
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The IUPAC name of N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 46372531) is N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

What is the SMILES notation for N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The canonical SMILES for N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCCCN(CCCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)Cc1ccccc1.

What is the InChIKey of N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The InChIKey is NIVOZKCSVMEDIV-XHLNEMQHSA-N. The full InChI is InChI=1S/C31H34BrN3O3/c1-2-3-18-34(22-24-11-5-4-6-12-24)19-10-17-33-30(36)23-35-27-15-7-8-16-28(27)38-29(31(35)37)21-25-13-9-14-26(32)20-25/h4-9,11-16,20-21H,2-3,10,17-19,22-23H2,1H3,(H,33,36)/b29-21+.

What are the key properties of N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?

N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 576.54 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 46372531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).