2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

C18H26F3IN4O2 — CID 111819277

IUPAC2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H25F3N4O2.HI/c19-18(20,21)27-16-5-2-1-4-13(16)14-12-15(14)24-17(22)23-6-3-7-25-8-10-26-11-9-25;/h1-2,4-5,14-15H,3,6-12H2,(H3,22,23,24);1H
InChIKeyJDTQFXKHSHPOPB-UHFFFAOYSA-N
MW514.33 g/mol
LogP2.69
Rot. Bonds7

About 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (PubChem CID 111819277) has the molecular formula C18H26F3IN4O2 and a molecular weight of 514.33 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
PubChem CID111819277
Molecular FormulaC18H26F3IN4O2
Molecular Weight514.33 g/mol
Exact Mass514.11
IUPAC Name2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H25F3N4O2.HI/c19-18(20,21)27-16-5-2-1-4-13(16)14-12-15(14)24-17(22)23-6-3-7-25-8-10-26-11-9-25;/h1-2,4-5,14-15H,3,6-12H2,(H3,22,23,24);1H
InChIKeyJDTQFXKHSHPOPB-UHFFFAOYSA-N
XLogP2.69
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-morpholin-4-ylpropyl)-1-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046104
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819324
1-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096214
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111818745
2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111084976
1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464814
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111775585
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111772028
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
1-cyclohexyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059840
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (CID 111819277) is 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NC1CC1c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The InChIKey is JDTQFXKHSHPOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2.HI/c19-18(20,21)27-16-5-2-1-4-13(16)14-12-15(14)24-17(22)23-6-3-7-25-8-10-26-11-9-25;/h1-2,4-5,14-15H,3,6-12H2,(H3,22,23,24);1H.
What are the key properties of 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide has a molecular weight of 514.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111819277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).