1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C21H39F3IN5O — CID 111003932

About 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111003932) has the molecular formula C21H39F3IN5O and a molecular weight of 561.48 g/mol. Its IUPAC name is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111003932
• Molecular Formula: C21H39F3IN5O
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.22
• IUPAC Name: 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C21H38F3N5O.HI/c1-2-25-19(26-14-18-6-9-28(15-18)17-21(22,23)24)27-16-20(7-4-3-5-8-20)29-10-12-30-13-11-29;/h18H,2-17H2,1H3,(H2,25,26,27);1H
• InChIKey: BPZCGDDQZPGGJA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 52.13 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	561.48
LogP ≤ 5	3.08
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-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111003932) is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is BPZCGDDQZPGGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3N5O.HI/c1-2-25-19(26-14-18-6-9-28(15-18)17-21(22,23)24)27-16-20(7-4-3-5-8-20)29-10-12-30-13-11-29;/h18H,2-17H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 561.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).