1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C21H25IN4O — CID 110950311

IUPAC1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H24N4O.HI/c1-3-22-21(24-16(2)17-10-6-4-7-11-17)23-15-19-14-20(26-25-19)18-12-8-5-9-13-18;/h4-14,16H,3,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyLBAUENFKBRAXIS-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.78
Rot. Bonds6

About 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110950311) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110950311
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H24N4O.HI/c1-3-22-21(24-16(2)17-10-6-4-7-11-17)23-15-19-14-20(26-25-19)18-12-8-5-9-13-18;/h4-14,16H,3,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyLBAUENFKBRAXIS-UHFFFAOYSA-N
XLogP4.78
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.78
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

2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
1-cyclopentyl-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 110992891
1-(2-ethoxyethyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111895185
1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927490
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111712919
1-ethyl-3-(1-phenylethyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111545655
1-(3-butoxypropyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111239321
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110950242
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111396219
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109431461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 110950311) is 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is LBAUENFKBRAXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-3-22-21(24-16(2)17-10-6-4-7-11-17)23-15-19-14-20(26-25-19)18-12-8-5-9-13-18;/h4-14,16H,3,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110950311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).