2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide

C13H19F3IN3O — CID 111095787

IUPAC2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(OC)cc1C(F)(F)F.I
InChIInChI=1S/C13H18F3N3O.HI/c1-3-6-18-12(17)19-8-9-4-5-10(20-2)7-11(9)13(14,15)16;/h4-5,7H,3,6,8H2,1-2H3,(H3,17,18,19);1H
InChIKeyVVEDLCONHCOWAF-UHFFFAOYSA-N
MW417.21 g/mol
LogP3.15
Rot. Bonds5

About 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide

2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111095787) has the molecular formula C13H19F3IN3O and a molecular weight of 417.21 g/mol. Its IUPAC name is 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111095787
Molecular FormulaC13H19F3IN3O
Molecular Weight417.21 g/mol
Exact Mass417.05
IUPAC Name2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(OC)cc1C(F)(F)F.I
InChIInChI=1S/C13H18F3N3O.HI/c1-3-6-18-12(17)19-8-9-4-5-10(20-2)7-11(9)13(14,15)16;/h4-5,7H,3,6,8H2,1-2H3,(H3,17,18,19);1H
InChIKeyVVEDLCONHCOWAF-UHFFFAOYSA-N
XLogP3.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(2,4-dimethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111022345
1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111097702
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111694673
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629438
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111335917
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 110963353
1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111097719
2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111808721

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide (CID 111095787) is 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1ccc(OC)cc1C(F)(F)F.I.
What is the InChIKey of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is VVEDLCONHCOWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O.HI/c1-3-6-18-12(17)19-8-9-4-5-10(20-2)7-11(9)13(14,15)16;/h4-5,7H,3,6,8H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 417.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111095787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).