1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine

C22H27N5O — CID 110951672

IUPAC1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine
SMILESCCc1noc(-c2ccc(CCN/C(=N/C)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C22H27N5O/c1-4-20-25-21(28-26-20)19-12-10-17(11-13-19)14-15-24-22(23-2)27(3)16-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,23,24)
InChIKeyLHXOOGLIFSUWIN-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.55
Rot. Bonds7

About 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine

1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine (PubChem CID 110951672) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine
PubChem CID110951672
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine
SMILESCCc1noc(-c2ccc(CCN/C(=N/C)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C22H27N5O/c1-4-20-25-21(28-26-20)19-12-10-17(11-13-19)14-15-24-22(23-2)27(3)16-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,23,24)
InChIKeyLHXOOGLIFSUWIN-UHFFFAOYSA-N
XLogP3.55
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006273
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
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-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128824
(2S)-2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-phenylpropanamide
CID 119317575
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339298
2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-phenylacetamide;hydrochloride
CID 119317584
1-(cyclopropylmethyl)-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111868178
1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418532
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984880

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine (CID 110951672) is 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine is CCc1noc(-c2ccc(CCN/C(=N/C)N(C)Cc3ccccc3)cc2)n1.
What is the InChIKey of 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine?
The InChIKey is LHXOOGLIFSUWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-20-25-21(28-26-20)19-12-10-17(11-13-19)14-15-24-22(23-2)27(3)16-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,23,24).
What are the key properties of 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine?
1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine has a molecular weight of 377.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 110951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).