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

C33H37N3O3 — CID 67379188

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

N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 67379188) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 67379188
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: Cc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)NCCN(C)C4CCCCC4)cc3)Oc3ccccc32)c1
• InChI: InChI=1S/C33H37N3O3/c1-24-9-8-10-26(21-24)23-36-29-13-6-7-14-30(29)39-31(33(36)38)22-25-15-17-27(18-16-25)32(37)34-19-20-35(2)28-11-4-3-5-12-28/h6-10,13-18,21-22,28H,3-5,11-12,19-20,23H2,1-2H3,(H,34,37)
• InChIKey: CZJCMDWLTIVOLN-UHFFFAOYSA-N
• XLogP: 5.96
• 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	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 67379188) is N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is Cc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)NCCN(C)C4CCCCC4)cc3)Oc3ccccc32)c1.

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

The InChIKey is CZJCMDWLTIVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-24-9-8-10-26(21-24)23-36-29-13-6-7-14-30(29)39-31(33(36)38)22-25-15-17-27(18-16-25)32(37)34-19-20-35(2)28-11-4-3-5-12-28/h6-10,13-18,21-22,28H,3-5,11-12,19-20,23H2,1-2H3,(H,34,37).

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

N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 523.68 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 67379188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).