1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide

C20H31IN4O — CID 109429468

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1c(C)c(C)c(C)c(C)c1C.I
InChIInChI=1S/C20H30N4O.HI/c1-11-12(2)14(4)18(15(5)13(11)3)9-22-20(21-8)23-10-19-24-16(6)17(7)25-19;/h9-10H2,1-8H3,(H2,21,22,23);1H
InChIKeyHVDKPONJHSNYOP-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.32
Rot. Bonds4

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109429468) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
PubChem CID109429468
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1c(C)c(C)c(C)c(C)c1C.I
InChIInChI=1S/C20H30N4O.HI/c1-11-12(2)14(4)18(15(5)13(11)3)9-22-20(21-8)23-10-19-24-16(6)17(7)25-19;/h9-10H2,1-8H3,(H2,21,22,23);1H
InChIKeyHVDKPONJHSNYOP-UHFFFAOYSA-N
XLogP4.32
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 109429656
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109430276
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430767
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109429021

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide (CID 109429468) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCc1c(C)c(C)c(C)c(C)c1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HVDKPONJHSNYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-11-12(2)14(4)18(15(5)13(11)3)9-22-20(21-8)23-10-19-24-16(6)17(7)25-19;/h9-10H2,1-8H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109429468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).