butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium

C32H38N3O3+ — CID 5130694

About butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium

butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium (PubChem CID 5130694) has the molecular formula C32H38N3O3+ and a molecular weight of 512.67 g/mol. Its IUPAC name is butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium
• PubChem CID: 5130694
• Molecular Formula: C32H38N3O3+
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.29
• IUPAC Name: butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium
• SMILES: CCCC[NH+](CC)CCNC(=O)c1ccc(C=C2Oc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C32H37N3O3/c1-4-6-20-34(5-2)21-19-33-31(36)27-17-15-25(16-18-27)22-30-32(37)35(23-26-13-11-24(3)12-14-26)28-9-7-8-10-29(28)38-30/h7-18,22H,4-6,19-21,23H2,1-3H3,(H,33,36)/p+1
• InChIKey: AMHQYYJGLZOVDO-UHFFFAOYSA-O
• XLogP: 4.40
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium?

The IUPAC name of butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium (CID 5130694) is butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium.

What is the SMILES notation for butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium?

The canonical SMILES for butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium is CCCC[NH+](CC)CCNC(=O)c1ccc(C=C2Oc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1.

What is the InChIKey of butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium?

The InChIKey is AMHQYYJGLZOVDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O3/c1-4-6-20-34(5-2)21-19-33-31(36)27-17-15-25(16-18-27)22-30-32(37)35(23-26-13-11-24(3)12-14-26)28-9-7-8-10-29(28)38-30/h7-18,22H,4-6,19-21,23H2,1-3H3,(H,33,36)/p+1.

What are the key properties of butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium?

butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium has a molecular weight of 512.67 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-ethyl-[2-[[4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]amino]ethyl]azanium is sourced from PubChem (CID 5130694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).