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

C33H37N3O3 — CID 92667166

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

4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide (PubChem CID 92667166) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
• PubChem CID: 92667166
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCC[C@@H](C)C4)cc3)Oc3ccccc32)c1
• InChI: InChI=1S/C33H37N3O3/c1-24-8-5-10-27(20-24)23-36-29-11-3-4-12-30(29)39-31(33(36)38)21-26-13-15-28(16-14-26)32(37)34-17-7-19-35-18-6-9-25(2)22-35/h3-5,8,10-16,20-21,25H,6-7,9,17-19,22-23H2,1-2H3,(H,34,37)/b31-21+/t25-/m1/s1
• InChIKey: GMWXSASUYHLBIY-SRWDPJRNSA-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-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide?

The IUPAC name of 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide (CID 92667166) is 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide.

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

The canonical SMILES for 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCC[C@@H](C)C4)cc3)Oc3ccccc32)c1.

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

The InChIKey is GMWXSASUYHLBIY-SRWDPJRNSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-24-8-5-10-27(20-24)23-36-29-11-3-4-12-30(29)39-31(33(36)38)21-26-13-15-28(16-14-26)32(37)34-17-7-19-35-18-6-9-25(2)22-35/h3-5,8,10-16,20-21,25H,6-7,9,17-19,22-23H2,1-2H3,(H,34,37)/b31-21+/t25-/m1/s1.

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

4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-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-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 92667166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).