4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide

C22H28N8O2 — CID 166883904

About 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide

4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide (PubChem CID 166883904) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 166883904
• Molecular Formula: C22H28N8O2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.23
• IUPAC Name: 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide
• SMILES: [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCCNC)c(OC)c3)nn2C)c1C
• InChI: InChI=1S/C22H28N8O2/c1-13-16(12-23)17(24)7-8-18(13)27-22-28-20(29-30(22)3)14-5-6-15(19(11-14)32-4)21(31)26-10-9-25-2/h5-8,11-12,23,25H,9-10,24H2,1-4H3,(H,26,31)(H,27,28,29)/b23-12+
• InChIKey: PVVHDHKRGDVQTD-FSJBWODESA-N
• XLogP: 2.07
• TPSA: 142.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide?

The IUPAC name of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide (CID 166883904) is 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide.

What is the SMILES notation for 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide?

The canonical SMILES for 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide is [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCCNC)c(OC)c3)nn2C)c1C.

What is the InChIKey of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide?

The InChIKey is PVVHDHKRGDVQTD-FSJBWODESA-N. The full InChI is InChI=1S/C22H28N8O2/c1-13-16(12-23)17(24)7-8-18(13)27-22-28-20(29-30(22)3)14-5-6-15(19(11-14)32-4)21(31)26-10-9-25-2/h5-8,11-12,23,25H,9-10,24H2,1-4H3,(H,26,31)(H,27,28,29)/b23-12+.

What are the key properties of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide?

4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 166883904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).