1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C18H23F3IN5O — CID 111216160

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCc1ccccc1OC.I
InChIInChI=1S/C18H22F3N5O.HI/c1-22-17(26-12-13-6-3-4-8-15(13)27-2)25-11-10-24-16-14(18(19,20)21)7-5-9-23-16;/h3-9H,10-12H2,1-2H3,(H,23,24)(H2,22,25,26);1H
InChIKeyIHYXTCYQGOQXHB-UHFFFAOYSA-N
MW509.31 g/mol
LogP3.50
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111216160) has the molecular formula C18H23F3IN5O and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
PubChem CID111216160
Molecular FormulaC18H23F3IN5O
Molecular Weight509.31 g/mol
Exact Mass509.09
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCc1ccccc1OC.I
InChIInChI=1S/C18H22F3N5O.HI/c1-22-17(26-12-13-6-3-4-8-15(13)27-2)25-11-10-24-16-14(18(19,20)21)7-5-9-23-16;/h3-9H,10-12H2,1-2H3,(H,23,24)(H2,22,25,26);1H
InChIKeyIHYXTCYQGOQXHB-UHFFFAOYSA-N
XLogP3.50
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111360463
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
1-(furan-2-ylmethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110934323
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111788160
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
1-[2-(2-fluorophenyl)-2-methylpropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216031
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111216160) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncccc1C(F)(F)F)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is IHYXTCYQGOQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O.HI/c1-22-17(26-12-13-6-3-4-8-15(13)27-2)25-11-10-24-16-14(18(19,20)21)7-5-9-23-16;/h3-9H,10-12H2,1-2H3,(H,23,24)(H2,22,25,26);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111216160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).