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

C19H29IN4O — CID 111590136

IUPAC1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1coc(-c2ccc(C)cc2)n1)NCC.I
InChIInChI=1S/C19H28N4O.HI/c1-4-6-7-12-21-19(20-5-2)22-13-17-14-24-18(23-17)16-10-8-15(3)9-11-16;/h8-11,14H,4-7,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFIOAMWXEADISLJ-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.51
Rot. Bonds8

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

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide (PubChem CID 111590136) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
PubChem CID111590136
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1coc(-c2ccc(C)cc2)n1)NCC.I
InChIInChI=1S/C19H28N4O.HI/c1-4-6-7-12-21-19(20-5-2)22-13-17-14-24-18(23-17)16-10-8-15(3)9-11-16;/h8-11,14H,4-7,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFIOAMWXEADISLJ-UHFFFAOYSA-N
XLogP4.51
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(5-methoxypentyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590652
1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592203
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111590920
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591220
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111592156
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591342
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide (CID 111590136) is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/Cc1coc(-c2ccc(C)cc2)n1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide?
The InChIKey is FIOAMWXEADISLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-4-6-7-12-21-19(20-5-2)22-13-17-14-24-18(23-17)16-10-8-15(3)9-11-16;/h8-11,14H,4-7,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide?
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111590136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).