2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H22F3IN4O — CID 109474282

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCC(F)(F)F.I
InChIInChI=1S/C14H21F3N4O.HI/c1-3-18-13(20-9-7-14(15,16)17)21-10-11-6-5-8-19-12(11)22-4-2;/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,18,20,21);1H
InChIKeyODXOHGLYJVZCQQ-UHFFFAOYSA-N
MW446.26 g/mol
LogP3.11
Rot. Bonds7

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474282) has the molecular formula C14H22F3IN4O and a molecular weight of 446.26 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474282
Molecular FormulaC14H22F3IN4O
Molecular Weight446.26 g/mol
Exact Mass446.08
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCC(F)(F)F.I
InChIInChI=1S/C14H21F3N4O.HI/c1-3-18-13(20-9-7-14(15,16)17)21-10-11-6-5-8-19-12(11)22-4-2;/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,18,20,21);1H
InChIKeyODXOHGLYJVZCQQ-UHFFFAOYSA-N
XLogP3.11
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 53.11
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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612
1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111717425
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111247482
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353506
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871170
1-(3-butoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111239339
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111175173
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915036
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957030

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474282) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCCC(F)(F)F.I.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ODXOHGLYJVZCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O.HI/c1-3-18-13(20-9-7-14(15,16)17)21-10-11-6-5-8-19-12(11)22-4-2;/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 446.26 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).