2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C15H21F3IN3O — CID 111587694

IUPAC2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C15H20F3N3O.HI/c1-3-4-7-10-20-14(19-2)21-11-12-8-5-6-9-13(12)22-15(16,17)18;/h3-6,8-9H,7,10-11H2,1-2H3,(H2,19,20,21);1H/b4-3+;
InChIKeyGOYJJELCMDTFMN-BJILWQEISA-N
MW443.25 g/mol
LogP3.83
Rot. Bonds6

About 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111587694) has the molecular formula C15H21F3IN3O and a molecular weight of 443.25 g/mol. Its IUPAC name is 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111587694
Molecular FormulaC15H21F3IN3O
Molecular Weight443.25 g/mol
Exact Mass443.07
IUPAC Name2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C15H20F3N3O.HI/c1-3-4-7-10-20-14(19-2)21-11-12-8-5-6-9-13(12)22-15(16,17)18;/h3-6,8-9H,7,10-11H2,1-2H3,(H2,19,20,21);1H/b4-3+;
InChIKeyGOYJJELCMDTFMN-BJILWQEISA-N
XLogP3.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 115629021
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111587694) is 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/C=C/CCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GOYJJELCMDTFMN-BJILWQEISA-N. The full InChI is InChI=1S/C15H20F3N3O.HI/c1-3-4-7-10-20-14(19-2)21-11-12-8-5-6-9-13(12)22-15(16,17)18;/h3-6,8-9H,7,10-11H2,1-2H3,(H2,19,20,21);1H/b4-3+;.
What are the key properties of 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 443.25 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111587694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).