1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H23F3IN5 — CID 111421216

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C18H22F3N5.HI/c1-22-17(25-12-14-8-9-23-16(10-14)26(2)3)24-11-13-4-6-15(7-5-13)18(19,20)21;/h4-10H,11-12H2,1-3H3,(H2,22,24,25);1H
InChIKeySBWSPFCHPDOGIN-UHFFFAOYSA-N
MW493.32 g/mol
LogP3.65
Rot. Bonds5

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111421216) has the molecular formula C18H23F3IN5 and a molecular weight of 493.32 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111421216
Molecular FormulaC18H23F3IN5
Molecular Weight493.32 g/mol
Exact Mass493.10
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C18H22F3N5.HI/c1-22-17(25-12-14-8-9-23-16(10-14)26(2)3)24-11-13-4-6-15(7-5-13)18(19,20)21;/h4-10H,11-12H2,1-3H3,(H2,22,24,25);1H
InChIKeySBWSPFCHPDOGIN-UHFFFAOYSA-N
XLogP3.65
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.65
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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421217
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711853
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162104
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420624
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957067
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110
1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173773
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421036

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111421216) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccnc(N(C)C)c1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SBWSPFCHPDOGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5.HI/c1-22-17(25-12-14-8-9-23-16(10-14)26(2)3)24-11-13-4-6-15(7-5-13)18(19,20)21;/h4-10H,11-12H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111421216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).