2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H21F3IN5O — CID 111420474

IUPAC2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C16H20F3N5O.HI/c1-11-23-14(25-24-11)4-3-9-21-15(20-2)22-10-12-5-7-13(8-6-12)16(17,18)19;/h5-8H,3-4,9-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyOOPVPFBTIIGMBT-UHFFFAOYSA-N
MW483.28 g/mol
LogP3.31
Rot. Bonds6

About 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420474) has the molecular formula C16H21F3IN5O and a molecular weight of 483.28 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420474
Molecular FormulaC16H21F3IN5O
Molecular Weight483.28 g/mol
Exact Mass483.07
IUPAC Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C16H20F3N5O.HI/c1-11-23-14(25-24-11)4-3-9-21-15(20-2)22-10-12-5-7-13(8-6-12)16(17,18)19;/h5-8H,3-4,9-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyOOPVPFBTIIGMBT-UHFFFAOYSA-N
XLogP3.31
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
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 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295442
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111854475
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393894
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111923053
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258459
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111175329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420474) is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OOPVPFBTIIGMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.HI/c1-11-23-14(25-24-11)4-3-9-21-15(20-2)22-10-12-5-7-13(8-6-12)16(17,18)19;/h5-8H,3-4,9-10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 483.28 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).