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

C22H27IN4O2 — CID 111552273

IUPAC1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCOc1cccc(C)c1.I
InChIInChI=1S/C22H26N4O2.HI/c1-3-23-22(24-12-13-27-20-11-7-8-17(2)14-20)25-15-19-16-28-21(26-19)18-9-5-4-6-10-18;/h4-11,14,16H,3,12-13,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyZSZYLINDDAEXAJ-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.40
Rot. Bonds8

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

1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552273) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111552273
Molecular FormulaC22H27IN4O2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Name1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCOc1cccc(C)c1.I
InChIInChI=1S/C22H26N4O2.HI/c1-3-23-22(24-12-13-27-20-11-7-8-17(2)14-20)25-15-19-16-28-21(26-19)18-9-5-4-6-10-18;/h4-11,14,16H,3,12-13,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyZSZYLINDDAEXAJ-UHFFFAOYSA-N
XLogP4.40
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethoxyethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553975
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111551997
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015155
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899996
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111249998
1-ethyl-3-(5-methoxypentyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590652
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552747

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552273) is 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCOc1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZSZYLINDDAEXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.HI/c1-3-23-22(24-12-13-27-20-11-7-8-17(2)14-20)25-15-19-16-28-21(26-19)18-9-5-4-6-10-18;/h4-11,14,16H,3,12-13,15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).