4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H29IN6O2 — CID 111952258

About 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111952258) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111952258
• Molecular Formula: C19H29IN6O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.14
• IUPAC Name: 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C19H28N6O2.HI/c1-13-17(14(2)25(4)24-13)12-23-19(20-3)22-11-10-21-18(26)15-6-8-16(27-5)9-7-15;/h6-9H,10-12H2,1-5H3,(H,21,26)(H2,20,22,23);1H
• InChIKey: KODBXRWWZUOJMY-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 92.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111952258) is 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCc1c(C)nn(C)c1C.I.

What is the InChIKey of 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is KODBXRWWZUOJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-13-17(14(2)25(4)24-13)12-23-19(20-3)22-11-10-21-18(26)15-6-8-16(27-5)9-7-15;/h6-9H,10-12H2,1-5H3,(H,21,26)(H2,20,22,23);1H.

What are the key properties of 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111952258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).