1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H22F3IN4 — CID 111300126

IUPAC1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)n1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C18H21F3N4.HI/c1-13-5-4-6-16(24-13)11-23-17(22-2)25(3)12-14-7-9-15(10-8-14)18(19,20)21;/h4-10H,11-12H2,1-3H3,(H,22,23);1H
InChIKeyBEYKAOCQLFGXTJ-UHFFFAOYSA-N
MW478.30 g/mol
LogP4.23
Rot. Bonds4

About 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111300126) has the molecular formula C18H22F3IN4 and a molecular weight of 478.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111300126
Molecular FormulaC18H22F3IN4
Molecular Weight478.30 g/mol
Exact Mass478.08
IUPAC Name1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)n1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C18H21F3N4.HI/c1-13-5-4-6-16(24-13)11-23-17(22-2)25(3)12-14-7-9-15(10-8-14)18(19,20)21;/h4-10H,11-12H2,1-3H3,(H,22,23);1H
InChIKeyBEYKAOCQLFGXTJ-UHFFFAOYSA-N
XLogP4.23
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299707
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
1,2-dimethyl-3-(2-pyrazol-1-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299774
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420272
N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299993
3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299546
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111299996
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111300126) is 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C)n1)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BEYKAOCQLFGXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4.HI/c1-13-5-4-6-16(24-13)11-23-17(22-2)25(3)12-14-7-9-15(10-8-14)18(19,20)21;/h4-10H,11-12H2,1-3H3,(H,22,23);1H.
What are the key properties of 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 478.30 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111300126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).