1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C14H21F3IN3O — CID 110973640

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O.HI/c1-18-13(19-8-3-9-21-2)20-10-11-4-6-12(7-5-11)14(15,16)17;/h4-7H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyJMNCFYVMTSIBOJ-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.02
Rot. Bonds6

About 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110973640) has the molecular formula C14H21F3IN3O and a molecular weight of 431.24 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110973640
Molecular FormulaC14H21F3IN3O
Molecular Weight431.24 g/mol
Exact Mass431.07
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O.HI/c1-18-13(19-8-3-9-21-2)20-10-11-4-6-12(7-5-11)14(15,16)17;/h4-7H,3,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyJMNCFYVMTSIBOJ-UHFFFAOYSA-N
XLogP3.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111420582
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111667498
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 110973640) is 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOC)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JMNCFYVMTSIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O.HI/c1-18-13(19-8-3-9-21-2)20-10-11-4-6-12(7-5-11)14(15,16)17;/h4-7H,3,8-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 431.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110973640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).