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

C18H27IN4O3S — CID 111590920

IUPAC1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C18H26N4O3S.HI/c1-4-19-18(20-10-5-11-26(3,23)24)21-12-16-13-25-17(22-16)15-8-6-14(2)7-9-15;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyAHJVRRKCUFEINK-UHFFFAOYSA-N
MW506.41 g/mol
LogP2.76
Rot. Bonds8

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

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111590920) has the molecular formula C18H27IN4O3S and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111590920
Molecular FormulaC18H27IN4O3S
Molecular Weight506.41 g/mol
Exact Mass506.08
IUPAC Name1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C18H26N4O3S.HI/c1-4-19-18(20-10-5-11-26(3,23)24)21-12-16-13-25-17(22-16)15-8-6-14(2)7-9-15;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyAHJVRRKCUFEINK-UHFFFAOYSA-N
XLogP2.76
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
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-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111591878
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591220
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
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-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
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-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591988
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590728
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111592156

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111590920) is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is AHJVRRKCUFEINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.HI/c1-4-19-18(20-10-5-11-26(3,23)24)21-12-16-13-25-17(22-16)15-8-6-14(2)7-9-15;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 506.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111590920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).