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

C18H27IN4O3 — CID 111986366

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C18H26N4O3.HI/c1-5-19-18(21-11-14-9-15(12(2)3)22-25-14)20-10-13-7-6-8-16(24-4)17(13)23;/h6-9,12,23H,5,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyVXFGXJDHLXCRML-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.39
Rot. Bonds7

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

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111986366) has the molecular formula C18H27IN4O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111986366
Molecular FormulaC18H27IN4O3
Molecular Weight474.34 g/mol
Exact Mass474.11
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C18H26N4O3.HI/c1-5-19-18(21-11-14-9-15(12(2)3)22-25-14)20-10-13-7-6-8-16(24-4)17(13)23;/h6-9,12,23H,5,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyVXFGXJDHLXCRML-UHFFFAOYSA-N
XLogP3.39
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584563
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982824
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586762
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584417
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587121
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587546
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586233
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585155
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111986366) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is VXFGXJDHLXCRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.HI/c1-5-19-18(21-11-14-9-15(12(2)3)22-25-14)20-10-13-7-6-8-16(24-4)17(13)23;/h6-9,12,23H,5,10-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111986366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).