1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H25IN6O — CID 109432298

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C19H24N6O.HI/c1-14-15(2)26-18(24-14)11-23-19(20-3)22-10-16-5-4-6-17(9-16)12-25-8-7-21-13-25;/h4-9,13H,10-12H2,1-3H3,(H2,20,22,23);1H
InChIKeyMMYFQQYCLWYOEU-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.02
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109432298) has the molecular formula C19H25IN6O and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109432298
Molecular FormulaC19H25IN6O
Molecular Weight480.35 g/mol
Exact Mass480.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C19H24N6O.HI/c1-14-15(2)26-18(24-14)11-23-19(20-3)22-10-16-5-4-6-17(9-16)12-25-8-7-21-13-25;/h4-9,13H,10-12H2,1-3H3,(H2,20,22,23);1H
InChIKeyMMYFQQYCLWYOEU-UHFFFAOYSA-N
XLogP3.02
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109429668
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954403
1-[2-(furan-2-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353507
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591669
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109430870
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109429728
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267730

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109432298) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(Cn2ccnc2)c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MMYFQQYCLWYOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.HI/c1-14-15(2)26-18(24-14)11-23-19(20-3)22-10-16-5-4-6-17(9-16)12-25-8-7-21-13-25;/h4-9,13H,10-12H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109432298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).