3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H19F3IN3 — CID 111300216

IUPAC3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC#CC/N=C(\NCC)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C15H18F3N3.HI/c1-4-10-20-14(19-5-2)21(3)11-12-6-8-13(9-7-12)15(16,17)18;/h1,6-9H,5,10-11H2,2-3H3,(H,19,20);1H
InChIKeyUSUVWBOPMJLHCH-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.35
Rot. Bonds4

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

3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111300216) has the molecular formula C15H19F3IN3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111300216
Molecular FormulaC15H19F3IN3
Molecular Weight425.24 g/mol
Exact Mass425.06
IUPAC Name3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC#CC/N=C(\NCC)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C15H18F3N3.HI/c1-4-10-20-14(19-5-2)21(3)11-12-6-8-13(9-7-12)15(16,17)18;/h1,6-9H,5,10-11H2,2-3H3,(H,19,20);1H
InChIKeyUSUVWBOPMJLHCH-UHFFFAOYSA-N
XLogP3.35
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
CID 111289888
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111299929
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299837
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300166
3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300149
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299608

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111300216) is 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C#CC/N=C(\NCC)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is USUVWBOPMJLHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3.HI/c1-4-10-20-14(19-5-2)21(3)11-12-6-8-13(9-7-12)15(16,17)18;/h1,6-9H,5,10-11H2,2-3H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 425.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111300216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).