1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C17H23F3IN5 — CID 111295372

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H22F3N5.HI/c1-21-16(23-8-2-11-25-12-10-22-13-25)24-9-7-14-3-5-15(6-4-14)17(18,19)20;/h3-6,10,12-13H,2,7-9,11H2,1H3,(H2,21,23,24);1H
InChIKeyDPTVULADVAYPKA-UHFFFAOYSA-N
MW481.30 g/mol
LogP3.32
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295372) has the molecular formula C17H23F3IN5 and a molecular weight of 481.30 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295372
Molecular FormulaC17H23F3IN5
Molecular Weight481.30 g/mol
Exact Mass481.10
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H22F3N5.HI/c1-21-16(23-8-2-11-25-12-10-22-13-25)24-9-7-14-3-5-15(6-4-14)17(18,19)20;/h3-6,10,12-13H,2,7-9,11H2,1H3,(H2,21,23,24);1H
InChIKeyDPTVULADVAYPKA-UHFFFAOYSA-N
XLogP3.32
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421173
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295451
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871302
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 109465046
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687990
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
2-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111295280
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111853238

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295372) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is DPTVULADVAYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5.HI/c1-21-16(23-8-2-11-25-12-10-22-13-25)24-9-7-14-3-5-15(6-4-14)17(18,19)20;/h3-6,10,12-13H,2,7-9,11H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 481.30 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).