4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide

C20H27N7O3 — CID 109435569

About 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide

4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide (PubChem CID 109435569) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide
• PubChem CID: 109435569
• Molecular Formula: C20H27N7O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.22
• IUPAC Name: 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide
• SMILES: C/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C20H27N7O3/c1-21-20(23-9-8-22-19(29)15-4-6-17(30-3)7-5-15)26-10-11-27(18(28)14-26)16-12-24-25(2)13-16/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,23)(H,22,29)
• InChIKey: QJRXLJFZCDYCJP-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 104.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide (CID 109435569) is 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide?

The InChIKey is QJRXLJFZCDYCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-21-20(23-9-8-22-19(29)15-4-6-17(30-3)7-5-15)26-10-11-27(18(28)14-26)16-12-24-25(2)13-16/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,23)(H,22,29).

What are the key properties of 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide?

4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide has a molecular weight of 413.48 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109435569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).