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

C20H25ClIN7O — CID 111014796

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

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111014796) has the molecular formula C20H25ClIN7O and a molecular weight of 541.83 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111014796
• Molecular Formula: C20H25ClIN7O
• Molecular Weight: 541.83 g/mol
• Exact Mass: 541.09
• IUPAC Name: N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCC(=O)Nc1cccc(Cl)c1C.I
• InChI: InChI=1S/C20H24ClN7O.HI/c1-3-22-20(24-13-18-27-26-17-9-4-5-12-28(17)18)23-11-10-19(29)25-16-8-6-7-15(21)14(16)2;/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29)(H2,22,23,24);1H
• InChIKey: CUNFASJBSRIWQX-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 95.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.83
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
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-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111014796) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCC(=O)Nc1cccc(Cl)c1C.I.

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

The InChIKey is CUNFASJBSRIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O.HI/c1-3-22-20(24-13-18-27-26-17-9-4-5-12-28(17)18)23-11-10-19(29)25-16-8-6-7-15(21)14(16)2;/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29)(H2,22,23,24);1H.

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

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 541.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111014796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).