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

C16H24IN5O2 — CID 111881524

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCc1nc(C)no1.I
InChIInChI=1S/C16H23N5O2.HI/c1-4-22-14-8-6-5-7-13(14)11-19-16(17-3)18-10-9-15-20-12(2)21-23-15;/h5-8H,4,9-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyVUTHQGRJLZBHPJ-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.30
Rot. Bonds7

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

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111881524) has the molecular formula C16H24IN5O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111881524
Molecular FormulaC16H24IN5O2
Molecular Weight445.31 g/mol
Exact Mass445.10
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCc1nc(C)no1.I
InChIInChI=1S/C16H23N5O2.HI/c1-4-22-14-8-6-5-7-13(14)11-19-16(17-3)18-10-9-15-20-12(2)21-23-15;/h5-8H,4,9-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyVUTHQGRJLZBHPJ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111174096
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111265712
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111175329
1-[(2-ethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111881528
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-propylguanidine
CID 111226917
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354768
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277118
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111555037
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111215506
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881308

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111881524) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCCc1nc(C)no1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VUTHQGRJLZBHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.HI/c1-4-22-14-8-6-5-7-13(14)11-19-16(17-3)18-10-9-15-20-12(2)21-23-15;/h5-8H,4,9-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 445.31 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111881524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).