2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

C24H38F2IN5O — CID 111978191

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (PubChem CID 111978191) has the molecular formula C24H38F2IN5O and a molecular weight of 577.50 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111978191
• Molecular Formula: C24H38F2IN5O
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(CC(F)F)CC1.I
• InChI: InChI=1S/C24H37F2N5O.HI/c1-2-27-24(29-21-10-12-30(13-11-21)18-22(25)26)28-17-23(32)31-14-8-20(9-15-31)16-19-6-4-3-5-7-19;/h3-7,20-22H,2,8-18H2,1H3,(H2,27,28,29);1H
• InChIKey: IALNKZADNNIJRT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	3.37
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-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (CID 111978191) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NC1CCN(CC(F)F)CC1.I.

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

The InChIKey is IALNKZADNNIJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2N5O.HI/c1-2-27-24(29-21-10-12-30(13-11-21)18-22(25)26)28-17-23(32)31-14-8-20(9-15-31)16-19-6-4-3-5-7-19;/h3-7,20-22H,2,8-18H2,1H3,(H2,27,28,29);1H.

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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 577.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).