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

C22H27IN4O2 — CID 109428300

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1Oc1cccc(C)c1.I
InChIInChI=1S/C22H26N4O2.HI/c1-15-8-7-10-19(12-15)28-20-11-6-5-9-18(20)13-24-22(23-4)25-14-21-26-16(2)17(3)27-21;/h5-12H,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyARWKBOIYGLXMQY-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.88
Rot. Bonds6

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109428300) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID109428300
Molecular FormulaC22H27IN4O2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1Oc1cccc(C)c1.I
InChIInChI=1S/C22H26N4O2.HI/c1-15-8-7-10-19(12-15)28-20-11-6-5-9-18(20)13-24-22(23-4)25-14-21-26-16(2)17(3)27-21;/h5-12H,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyARWKBOIYGLXMQY-UHFFFAOYSA-N
XLogP4.88
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.88
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'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109430884
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109429720
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 109428335
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 109428367
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 109429149
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109430278
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109428556
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 109429588
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109428513
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109431757

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide (CID 109428300) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1Oc1cccc(C)c1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ARWKBOIYGLXMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.HI/c1-15-8-7-10-19(12-15)28-20-11-6-5-9-18(20)13-24-22(23-4)25-14-21-26-16(2)17(3)27-21;/h5-12H,13-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 4.88, 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-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109428300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).