N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C29H30N2O3 — CID 4253408

About N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 4253408) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 4253408
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)NCCC(C)C)cc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C29H30N2O3/c1-20(2)16-17-30-28(32)24-14-12-22(13-15-24)18-27-29(33)31(19-23-10-8-21(3)9-11-23)25-6-4-5-7-26(25)34-27/h4-15,18,20H,16-17,19H2,1-3H3,(H,30,32)
• InChIKey: UNHXIAZQOATNHS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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 N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 4253408) is N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)NCCC(C)C)cc3)Oc3ccccc32)cc1.

What is the InChIKey of N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The InChIKey is UNHXIAZQOATNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-20(2)16-17-30-28(32)24-14-12-22(13-15-24)18-27-29(33)31(19-23-10-8-21(3)9-11-23)25-6-4-5-7-26(25)34-27/h4-15,18,20H,16-17,19H2,1-3H3,(H,30,32).

What are the key properties of N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 4253408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).