1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C17H20F3N5O — CID 110967602

IUPAC1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCc1ccccn1
InChIInChI=1S/C17H20F3N5O/c1-2-21-16(25-11-14-5-3-4-7-22-14)24-10-13-6-8-23-15(9-13)26-12-17(18,19)20/h3-9H,2,10-12H2,1H3,(H2,21,24,25)
InChIKeyBGOVHXKTYKTEAR-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.67
Rot. Bonds7

About 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 110967602) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID110967602
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCc1ccccn1
InChIInChI=1S/C17H20F3N5O/c1-2-21-16(25-11-14-5-3-4-7-22-14)24-10-13-6-8-23-15(9-13)26-12-17(18,19)20/h3-9H,2,10-12H2,1H3,(H2,21,24,25)
InChIKeyBGOVHXKTYKTEAR-UHFFFAOYSA-N
XLogP2.67
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758876
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111845629
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111676380
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111683576
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111170482
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790351
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111715821
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111230891
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967624

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 110967602) is 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCc1ccccn1.
What is the InChIKey of 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is BGOVHXKTYKTEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-2-21-16(25-11-14-5-3-4-7-22-14)24-10-13-6-8-23-15(9-13)26-12-17(18,19)20/h3-9H,2,10-12H2,1H3,(H2,21,24,25).
What are the key properties of 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 367.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110967602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).