N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H28N4O4 — CID 3601560

About N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 3601560) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 3601560
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CCOc1ccc(NC(=O)CCNC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C23H28N4O4/c1-2-31-19-8-6-18(7-9-19)25-21(28)10-11-24-23(30)26-13-16-12-17(15-26)20-4-3-5-22(29)27(20)14-16/h3-9,16-17H,2,10-15H2,1H3,(H,24,30)(H,25,28)
• InChIKey: XMZFVIHXDZKBHP-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 3601560) is N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CCOc1ccc(NC(=O)CCNC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is XMZFVIHXDZKBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-2-31-19-8-6-18(7-9-19)25-21(28)10-11-24-23(30)26-13-16-12-17(15-26)20-4-3-5-22(29)27(20)14-16/h3-9,16-17H,2,10-15H2,1H3,(H,24,30)(H,25,28).

What are the key properties of N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethoxyanilino)-3-oxopropyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 3601560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).