2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C19H21F3IN3O2 — CID 111812917

IUPAC2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OCC1CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2.HI/c20-19(21,22)27-16-9-7-15(8-10-16)25-18(23)24-11-14-3-1-2-4-17(14)26-12-13-5-6-13;/h1-4,7-10,13H,5-6,11-12H2,(H3,23,24,25);1H
InChIKeyLZVGGHVDMKTMQO-UHFFFAOYSA-N
MW507.29 g/mol
LogP4.92
Rot. Bonds7

About 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111812917) has the molecular formula C19H21F3IN3O2 and a molecular weight of 507.29 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111812917
Molecular FormulaC19H21F3IN3O2
Molecular Weight507.29 g/mol
Exact Mass507.06
IUPAC Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OCC1CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2.HI/c20-19(21,22)27-16-9-7-15(8-10-16)25-18(23)24-11-14-3-1-2-4-17(14)26-12-13-5-6-13;/h1-4,7-10,13H,5-6,11-12H2,(H3,23,24,25);1H
InChIKeyLZVGGHVDMKTMQO-UHFFFAOYSA-N
XLogP4.92
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.29
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111807576
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111055971
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111074405
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111812917) is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1OCC1CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is LZVGGHVDMKTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2.HI/c20-19(21,22)27-16-9-7-15(8-10-16)25-18(23)24-11-14-3-1-2-4-17(14)26-12-13-5-6-13;/h1-4,7-10,13H,5-6,11-12H2,(H3,23,24,25);1H.
What are the key properties of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 507.29 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111812917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).