4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide

C33H37N3O3 — CID 6047357

About 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide

4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 6047357) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
• PubChem CID: 6047357
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
• SMILES: Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C33H37N3O3/c1-24-8-10-27(11-9-24)23-36-29-6-3-4-7-30(29)39-31(33(36)38)22-26-12-14-28(15-13-26)32(37)34-18-5-19-35-20-16-25(2)17-21-35/h3-4,6-15,22,25H,5,16-21,23H2,1-2H3,(H,34,37)/b31-22+
• InChIKey: URMIKNPHUNACSZ-DFKUXCBWSA-N
• XLogP: 5.81
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.81
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 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide?

The IUPAC name of 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide (CID 6047357) is 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide.

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

The canonical SMILES for 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide is Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)Oc3ccccc32)cc1.

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

The InChIKey is URMIKNPHUNACSZ-DFKUXCBWSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-24-8-10-27(11-9-24)23-36-29-6-3-4-7-30(29)39-31(33(36)38)22-26-12-14-28(15-13-26)32(37)34-18-5-19-35-20-16-25(2)17-21-35/h3-4,6-15,22,25H,5,16-21,23H2,1-2H3,(H,34,37)/b31-22+.

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

4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 523.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 6047357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).