2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C16H24IN5O2 — CID 111601952

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCc1noc(C)n1.I
InChIInChI=1S/C16H23N5O2.HI/c1-4-17-16(19-11-15-20-12(3)23-21-15)18-10-13-8-6-7-9-14(13)22-5-2;/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyOWYHDKLEWZSYPO-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.65
Rot. Bonds7

About 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111601952) has the molecular formula C16H24IN5O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111601952
Molecular FormulaC16H24IN5O2
Molecular Weight445.31 g/mol
Exact Mass445.10
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCc1noc(C)n1.I
InChIInChI=1S/C16H23N5O2.HI/c1-4-17-16(19-11-15-20-12(3)23-21-15)18-10-13-8-6-7-9-14(13)22-5-2;/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyOWYHDKLEWZSYPO-UHFFFAOYSA-N
XLogP2.65
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601854
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
1-(2-ethoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 113248221
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111602244
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983023
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111880460

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111601952) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCc1noc(C)n1.I.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OWYHDKLEWZSYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.HI/c1-4-17-16(19-11-15-20-12(3)23-21-15)18-10-13-8-6-7-9-14(13)22-5-2;/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 445.31 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).