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

C20H26F3IN4O2 — CID 111299546

IUPAC3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C20H25F3N4O2.HI/c1-24-19(26-13-16-6-9-18(25-12-16)29-11-10-28-3)27(2)14-15-4-7-17(8-5-15)20(21,22)23;/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,26);1H
InChIKeyRSCIGHFJPNSUBV-UHFFFAOYSA-N
MW538.35 g/mol
LogP3.95
Rot. Bonds8

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

3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111299546) has the molecular formula C20H26F3IN4O2 and a molecular weight of 538.35 g/mol. Its IUPAC name is 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111299546
Molecular FormulaC20H26F3IN4O2
Molecular Weight538.35 g/mol
Exact Mass538.11
IUPAC Name3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C20H25F3N4O2.HI/c1-24-19(26-13-16-6-9-18(25-12-16)29-11-10-28-3)27(2)14-15-4-7-17(8-5-15)20(21,22)23;/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,26);1H
InChIKeyRSCIGHFJPNSUBV-UHFFFAOYSA-N
XLogP3.95
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
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'}

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

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287812
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300126
1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea
CID 55810124
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616368
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420272
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 109456647
N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299993
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111299996

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111299546) is 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OCCOC)nc1)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RSCIGHFJPNSUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2.HI/c1-24-19(26-13-16-6-9-18(25-12-16)29-11-10-28-3)27(2)14-15-4-7-17(8-5-15)20(21,22)23;/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,26);1H.
What are the key properties of 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.35 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).