1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C17H22F3IN4O2 — CID 109428556

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H21F3N4O2.HI/c1-11-12(2)26-15(24-11)9-23-16(21-3)22-8-13-5-4-6-14(7-13)25-10-17(18,19)20;/h4-7H,8-10H2,1-3H3,(H2,21,22,23);1H
InChIKeyFGOZHSRLQWUPST-UHFFFAOYSA-N
MW498.29 g/mol
LogP3.72
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109428556) has the molecular formula C17H22F3IN4O2 and a molecular weight of 498.29 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID109428556
Molecular FormulaC17H22F3IN4O2
Molecular Weight498.29 g/mol
Exact Mass498.07
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H21F3N4O2.HI/c1-11-12(2)26-15(24-11)9-23-16(21-3)22-8-13-5-4-6-14(7-13)25-10-17(18,19)20;/h4-7H,8-10H2,1-3H3,(H2,21,22,23);1H
InChIKeyFGOZHSRLQWUPST-UHFFFAOYSA-N
XLogP3.72
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109428557
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267730
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109431131
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592960
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 109430323
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109431377
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 109431730
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111179366
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111259998
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111524897

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 109428556) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FGOZHSRLQWUPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2.HI/c1-11-12(2)26-15(24-11)9-23-16(21-3)22-8-13-5-4-6-14(7-13)25-10-17(18,19)20;/h4-7H,8-10H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.29 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109428556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).