1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H22F3IN4O2 — CID 111848024

IUPAC1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C18H21F3N4O2.HI/c1-3-22-17(24-11-13-8-9-23-16(10-13)26-2)25-12-14-6-4-5-7-15(14)27-18(19,20)21;/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyNYVUSEXKNANODC-UHFFFAOYSA-N
MW510.30 g/mol
LogP3.86
Rot. Bonds7

About 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848024) has the molecular formula C18H22F3IN4O2 and a molecular weight of 510.30 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111848024
Molecular FormulaC18H22F3IN4O2
Molecular Weight510.30 g/mol
Exact Mass510.07
IUPAC Name1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C18H21F3N4O2.HI/c1-3-22-17(24-11-13-8-9-23-16(10-13)26-2)25-12-14-6-4-5-7-15(14)27-18(19,20)21;/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyNYVUSEXKNANODC-UHFFFAOYSA-N
XLogP3.86
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 53.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848020
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141
1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368262
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109417897
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847837
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847613
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111708838
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111853969
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111216673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848024) is 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC)c1)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NYVUSEXKNANODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2.HI/c1-3-22-17(24-11-13-8-9-23-16(10-13)26-2)25-12-14-6-4-5-7-15(14)27-18(19,20)21;/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.30 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).