1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C24H33FIN5O2 — CID 111570602

About 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570602) has the molecular formula C24H33FIN5O2 and a molecular weight of 569.46 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111570602
• Molecular Formula: C24H33FIN5O2
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.17
• IUPAC Name: 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC1(C(=O)N(C)C)CCCC1.I
• InChI: InChI=1S/C24H32FN5O2.HI/c1-4-26-23(29-17-24(12-5-6-13-24)22(31)30(2)3)28-16-18-10-11-21(27-15-18)32-20-9-7-8-19(25)14-20;/h7-11,14-15H,4-6,12-13,16-17H2,1-3H3,(H2,26,28,29);1H
• InChIKey: AVNMTQAOANQAGG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570602) is 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC1(C(=O)N(C)C)CCCC1.I.

What is the InChIKey of 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is AVNMTQAOANQAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2.HI/c1-4-26-23(29-17-24(12-5-6-13-24)22(31)30(2)3)28-16-18-10-11-21(27-15-18)32-20-9-7-8-19(25)14-20;/h7-11,14-15H,4-6,12-13,16-17H2,1-3H3,(H2,26,28,29);1H.

What are the key properties of 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 569.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).