2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C20H33F2IN4O — CID 111318929

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318929) has the molecular formula C20H33F2IN4O and a molecular weight of 510.41 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111318929
• Molecular Formula: C20H33F2IN4O
• Molecular Weight: 510.41 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(F)F)c1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C20H32F2N4O.HI/c1-4-23-20(25-17-8-10-26(11-9-17)15(2)3)24-13-16-6-5-7-18(12-16)27-14-19(21)22;/h5-7,12,15,17,19H,4,8-11,13-14H2,1-3H3,(H2,23,24,25);1H
• InChIKey: CEYRYYDEDOKAGF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318929) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is CEYRYYDEDOKAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O.HI/c1-4-23-20(25-17-8-10-26(11-9-17)15(2)3)24-13-16-6-5-7-18(12-16)27-14-19(21)22;/h5-7,12,15,17,19H,4,8-11,13-14H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 510.41 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).