1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C20H26F3IN4O — CID 110970232

IUPAC1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1C(F)(F)F)NCc1ccccn1.I
InChIInChI=1S/C20H25F3N4O.HI/c1-4-24-19(27-13-16-7-5-6-10-25-16)26-12-15-8-9-17(28-14(2)3)11-18(15)20(21,22)23;/h5-11,14H,4,12-13H2,1-3H3,(H2,24,26,27);1H
InChIKeyYWEKOZXQKMZTRU-UHFFFAOYSA-N
MW522.35 g/mol
LogP4.76
Rot. Bonds7

About 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110970232) has the molecular formula C20H26F3IN4O and a molecular weight of 522.35 g/mol. Its IUPAC name is 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110970232
Molecular FormulaC20H26F3IN4O
Molecular Weight522.35 g/mol
Exact Mass522.11
IUPAC Name1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1C(F)(F)F)NCc1ccccn1.I
InChIInChI=1S/C20H25F3N4O.HI/c1-4-24-19(27-13-16-7-5-6-10-25-16)26-12-15-8-9-17(28-14(2)3)11-18(15)20(21,22)23;/h5-11,14H,4,12-13H2,1-3H3,(H2,24,26,27);1H
InChIKeyYWEKOZXQKMZTRU-UHFFFAOYSA-N
XLogP4.76
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 54.76
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-methyl-1-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193805
1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951776
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968305
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967811
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971373
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110967602
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 111758981
1-ethyl-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967482
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110970232) is 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)cc1C(F)(F)F)NCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YWEKOZXQKMZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O.HI/c1-4-24-19(27-13-16-7-5-6-10-25-16)26-12-15-8-9-17(28-14(2)3)11-18(15)20(21,22)23;/h5-11,14H,4,12-13H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 522.35 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110970232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).