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

C14H19F3N4O — CID 111867448

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1cccnc1OCC(F)(F)F)NCC1CC1
InChIInChI=1S/C14H19F3N4O/c1-18-13(20-7-10-4-5-10)21-8-11-3-2-6-19-12(11)22-9-14(15,16)17/h2-3,6,10H,4-5,7-9H2,1H3,(H2,18,20,21)
InChIKeyYAXRBZMUXNMVND-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.10
Rot. Bonds6

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

1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111867448) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111867448
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1cccnc1OCC(F)(F)F)NCC1CC1
InChIInChI=1S/C14H19F3N4O/c1-18-13(20-7-10-4-5-10)21-8-11-3-2-6-19-12(11)22-9-14(15,16)17/h2-3,6,10H,4-5,7-9H2,1H3,(H2,18,20,21)
InChIKeyYAXRBZMUXNMVND-UHFFFAOYSA-N
XLogP2.10
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111577792
1-(cyclopropylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111867441
1-(cyclopropylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111867444
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111262789
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111962547
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111611550
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869742
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111644556

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111867448) is 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1cccnc1OCC(F)(F)F)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is YAXRBZMUXNMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-18-13(20-7-10-4-5-10)21-8-11-3-2-6-19-12(11)22-9-14(15,16)17/h2-3,6,10H,4-5,7-9H2,1H3,(H2,18,20,21).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 316.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111867448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).