1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine

C22H27N5O2 — CID 111006273

IUPAC1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESCCc1noc(-c2ccc(CCN/C(=N/C)NCCOc3ccccc3)cc2)n1
InChIInChI=1S/C22H27N5O2/c1-3-20-26-21(29-27-20)18-11-9-17(10-12-18)13-14-24-22(23-2)25-15-16-28-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyMWQXPPKWPXFZRT-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.09
Rot. Bonds9

About 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine

1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111006273) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
PubChem CID111006273
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESCCc1noc(-c2ccc(CCN/C(=N/C)NCCOc3ccccc3)cc2)n1
InChIInChI=1S/C22H27N5O2/c1-3-20-26-21(29-27-20)18-11-9-17(10-12-18)13-14-24-22(23-2)25-15-16-28-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyMWQXPPKWPXFZRT-UHFFFAOYSA-N
XLogP3.09
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227458
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
1-(cyclopropylmethyl)-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111868178
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339298
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128824
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111005817
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354265
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407918
1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine
CID 110951672
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425941
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111100354

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine (CID 111006273) is 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine is CCc1noc(-c2ccc(CCN/C(=N/C)NCCOc3ccccc3)cc2)n1.
What is the InChIKey of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is MWQXPPKWPXFZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-20-26-21(29-27-20)18-11-9-17(10-12-18)13-14-24-22(23-2)25-15-16-28-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 393.49 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).