1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C21H25IN4O2 — CID 111183073

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C21H24N4O2.HI/c1-3-22-21(23-14-16-9-11-19(26-2)12-10-16)24-15-18-13-20(27-25-18)17-7-5-4-6-8-17;/h4-13H,3,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyRLAPODWIYHFCLN-UHFFFAOYSA-N
MW492.36 g/mol
LogP4.22
Rot. Bonds7

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111183073) has the molecular formula C21H25IN4O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111183073
Molecular FormulaC21H25IN4O2
Molecular Weight492.36 g/mol
Exact Mass492.10
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C21H24N4O2.HI/c1-3-22-21(23-14-16-9-11-19(26-2)12-10-16)24-15-18-13-20(27-25-18)17-7-5-4-6-8-17;/h4-13H,3,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyRLAPODWIYHFCLN-UHFFFAOYSA-N
XLogP4.22
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377544
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111216231
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856887
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111591776
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951248
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183329
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109431461
1-ethyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377459
1-(2-ethoxyethyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111895185
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 109401433

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111183073) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RLAPODWIYHFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.HI/c1-3-22-21(23-14-16-9-11-19(26-2)12-10-16)24-15-18-13-20(27-25-18)17-7-5-4-6-8-17;/h4-13H,3,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111183073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).