1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C19H29IN4O — CID 111180426

IUPAC1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C19H28N4O.HI/c1-5-20-19(22-12-14(2)3)21-11-10-17-13-24-18(23-17)16-8-6-15(4)7-9-16;/h6-9,13-14H,5,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyFZTMVHFCTNDWQG-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.02
Rot. Bonds7

About 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180426) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180426
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C19H28N4O.HI/c1-5-20-19(22-12-14(2)3)21-11-10-17-13-24-18(23-17)16-8-6-15(4)7-9-16;/h6-9,13-14H,5,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyFZTMVHFCTNDWQG-UHFFFAOYSA-N
XLogP4.02
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.02
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-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471826
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111713166
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
2-methyl-1-(4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111943144
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-phenylethyl)guanidine
CID 111135853
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111249998
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590375
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111971933

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111180426) is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCCc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is FZTMVHFCTNDWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-5-20-19(22-12-14(2)3)21-11-10-17-13-24-18(23-17)16-8-6-15(4)7-9-16;/h6-9,13-14H,5,10-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).