1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C21H36F3IN4O — CID 110997568

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110997568) has the molecular formula C21H36F3IN4O and a molecular weight of 544.44 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110997568
• Molecular Formula: C21H36F3IN4O
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C21H35F3N4O.HI/c1-5-25-20(27-17(4)10-9-13-28(6-2)7-3)26-15-18-11-8-12-19(14-18)29-16-21(22,23)24;/h8,11-12,14,17H,5-7,9-10,13,15-16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: JCLRJACVFMCZJC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	4.81
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 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110997568) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NC(C)CCCN(CC)CC.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JCLRJACVFMCZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3N4O.HI/c1-5-25-20(27-17(4)10-9-13-28(6-2)7-3)26-15-18-11-8-12-19(14-18)29-16-21(22,23)24;/h8,11-12,14,17H,5-7,9-10,13,15-16H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).