1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

C19H34IN7O2 — CID 111595062

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H33N7O2.HI/c1-7-27-10-8-9-20-18(22-12-16-25-24-14(2)26(16)6)23-13-17-21-11-15(28-17)19(3,4)5;/h11H,7-10,12-13H2,1-6H3,(H2,20,22,23);1H
InChIKeyWIAQDRRKTZXWBS-UHFFFAOYSA-N
MW519.43 g/mol
LogP2.69
Rot. Bonds9

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111595062) has the molecular formula C19H34IN7O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111595062
Molecular FormulaC19H34IN7O2
Molecular Weight519.43 g/mol
Exact Mass519.18
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H33N7O2.HI/c1-7-27-10-8-9-20-18(22-12-16-25-24-14(2)26(16)6)23-13-17-21-11-15(28-17)19(3,4)5;/h11H,7-10,12-13H2,1-6H3,(H2,20,22,23);1H
InChIKeyWIAQDRRKTZXWBS-UHFFFAOYSA-N
XLogP2.69
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111397413
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111196531
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359699
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (CID 111595062) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is WIAQDRRKTZXWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O2.HI/c1-7-27-10-8-9-20-18(22-12-16-25-24-14(2)26(16)6)23-13-17-21-11-15(28-17)19(3,4)5;/h11H,7-10,12-13H2,1-6H3,(H2,20,22,23);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111595062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).