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

C16H24F3N5O — CID 111050410

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccnc1OCC(F)(F)F
InChIInChI=1S/C16H24F3N5O/c1-2-24-8-4-6-13(24)10-23-15(20)22-9-12-5-3-7-21-14(12)25-11-16(17,18)19/h3,5,7,13H,2,4,6,8-11H2,1H3,(H3,20,22,23)
InChIKeyNJXUCHHWODHGCQ-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.91
Rot. Bonds7

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111050410) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111050410
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccnc1OCC(F)(F)F
InChIInChI=1S/C16H24F3N5O/c1-2-24-8-4-6-13(24)10-23-15(20)22-9-12-5-3-7-21-14(12)25-11-16(17,18)19/h3,5,7,13H,2,4,6,8-11H2,1H3,(H3,20,22,23)
InChIKeyNJXUCHHWODHGCQ-UHFFFAOYSA-N
XLogP1.91
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.91
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111262789
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051460
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048087
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050358
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050353
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111050410) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1cccnc1OCC(F)(F)F.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is NJXUCHHWODHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-2-24-8-4-6-13(24)10-23-15(20)22-9-12-5-3-7-21-14(12)25-11-16(17,18)19/h3,5,7,13H,2,4,6,8-11H2,1H3,(H3,20,22,23).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 359.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111050410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).