2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

C22H37F2IN6 — CID 111993796

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (PubChem CID 111993796) has the molecular formula C22H37F2IN6 and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111993796
• Molecular Formula: C22H37F2IN6
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.21
• IUPAC Name: 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCN(CC(F)F)CC1.I
• InChI: InChI=1S/C22H36F2N6.HI/c1-2-25-22(28-19-8-13-29(14-9-19)17-20(23)24)27-16-18-7-10-26-21(15-18)30-11-5-3-4-6-12-30;/h7,10,15,19-20H,2-6,8-9,11-14,16-17H2,1H3,(H2,25,27,28);1H
• InChIKey: UDMDIQVGCVOFEK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	3.86
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 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (CID 111993796) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCN(CC(F)F)CC1.I.

What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?

The InChIKey is UDMDIQVGCVOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N6.HI/c1-2-25-22(28-19-8-13-29(14-9-19)17-20(23)24)27-16-18-7-10-26-21(15-18)30-11-5-3-4-6-12-30;/h7,10,15,19-20H,2-6,8-9,11-14,16-17H2,1H3,(H2,25,27,28);1H.

What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 550.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111993796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).