N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C21H28IN7O — CID 111015196

About N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111015196) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
• PubChem CID: 111015196
• Molecular Formula: C21H28IN7O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCC(=O)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C21H27N7O.HI/c1-3-22-21(24-15-19-26-25-18-11-7-8-14-28(18)19)23-13-12-20(29)27(2)16-17-9-5-4-6-10-17;/h4-11,14H,3,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: UKDNMAPYMGIZOG-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 86.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111015196) is N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCC(=O)N(C)Cc1ccccc1.I.

What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The InChIKey is UKDNMAPYMGIZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-3-22-21(24-15-19-26-25-18-11-7-8-14-28(18)19)23-13-12-20(29)27(2)16-17-9-5-4-6-10-17;/h4-11,14H,3,12-13,15-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).