N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide

C29H32N4O3 — CID 3641123

About N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide

N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide (PubChem CID 3641123) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide
• PubChem CID: 3641123
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide
• SMILES: CCOc1ccc(C=NNC(=O)c2ccccc2C)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C29H32N4O3/c1-3-36-27-12-11-21(15-30-31-29(35)25-8-5-4-7-20(25)2)13-24(27)19-32-16-22-14-23(18-32)26-9-6-10-28(34)33(26)17-22/h4-13,15,22-23H,3,14,16-19H2,1-2H3,(H,31,35)
• InChIKey: KHZUMTOBDYTVPF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide?

The IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide (CID 3641123) is N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide.

What is the SMILES notation for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide?

The canonical SMILES for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide is CCOc1ccc(C=NNC(=O)c2ccccc2C)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide?

The InChIKey is KHZUMTOBDYTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-36-27-12-11-21(15-30-31-29(35)25-8-5-4-7-20(25)2)13-24(27)19-32-16-22-14-23(18-32)26-9-6-10-28(34)33(26)17-22/h4-13,15,22-23H,3,14,16-19H2,1-2H3,(H,31,35).

What are the key properties of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide?

N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 3641123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).