2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C14H19F3N4O — CID 111962547

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1cccnc1OCC(F)(F)F)NC1CC1C
InChIInChI=1S/C14H19F3N4O/c1-9-6-11(9)21-13(18-2)20-7-10-4-3-5-19-12(10)22-8-14(15,16)17/h3-5,9,11H,6-8H2,1-2H3,(H2,18,20,21)
InChIKeyWTBTWOPXBGZXKR-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.10
Rot. Bonds5

About 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111962547) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111962547
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1cccnc1OCC(F)(F)F)NC1CC1C
InChIInChI=1S/C14H19F3N4O/c1-9-6-11(9)21-13(18-2)20-7-10-4-3-5-19-12(10)22-8-14(15,16)17/h3-5,9,11H,6-8H2,1-2H3,(H2,18,20,21)
InChIKeyWTBTWOPXBGZXKR-UHFFFAOYSA-N
XLogP2.10
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.10
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'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111963613
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111577792
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111611550
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111262789
2-methyl-1-(2-phenylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111135040
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111897404
2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111943202
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111851431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111962547) is 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1cccnc1OCC(F)(F)F)NC1CC1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is WTBTWOPXBGZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-9-6-11(9)21-13(18-2)20-7-10-4-3-5-19-12(10)22-8-14(15,16)17/h3-5,9,11H,6-8H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 316.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).