1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C20H32IN7O — CID 111570546

About 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570546) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111570546
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCc1nnc2ccccn12.I
• InChI: InChI=1S/C20H31N7O.HI/c1-4-21-19(23-15-20(11-6-7-12-20)18(28)26(2)3)22-13-10-17-25-24-16-9-5-8-14-27(16)17;/h5,8-9,14H,4,6-7,10-13,15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: PNXLPFNGRJDBPH-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 86.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.09
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 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570546) is 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCc1nnc2ccccn12.I.

What is the InChIKey of 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is PNXLPFNGRJDBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-4-21-19(23-15-20(11-6-7-12-20)18(28)26(2)3)22-13-10-17-25-24-16-9-5-8-14-27(16)17;/h5,8-9,14H,4,6-7,10-13,15H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).