1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine

C18H27N5O — CID 111150132

IUPAC1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCc1ccc(-c2nc(CC)no2)cc1
InChIInChI=1S/C18H27N5O/c1-4-6-12-20-18(19-3)21-13-11-14-7-9-15(10-8-14)17-22-16(5-2)23-24-17/h7-10H,4-6,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyHZOWMNFFCDGLHM-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.81
Rot. Bonds8

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

1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine (PubChem CID 111150132) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
PubChem CID111150132
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCc1ccc(-c2nc(CC)no2)cc1
InChIInChI=1S/C18H27N5O/c1-4-6-12-20-18(19-3)21-13-11-14-7-9-15(10-8-14)17-22-16(5-2)23-24-17/h7-10H,4-6,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyHZOWMNFFCDGLHM-UHFFFAOYSA-N
XLogP2.81
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pentylguanidine;hydroiodide
CID 111128824
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227458
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-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354265
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006273
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111100354
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-[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',4-dimethylpiperidine-1-carboximidamide
CID 111211357
(2S)-2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119317564
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-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine (CID 111150132) is 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine is CCCCN/C(=N\C)NCCc1ccc(-c2nc(CC)no2)cc1.
What is the InChIKey of 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine?
The InChIKey is HZOWMNFFCDGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-4-6-12-20-18(19-3)21-13-11-14-7-9-15(10-8-14)17-22-16(5-2)23-24-17/h7-10H,4-6,11-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine?
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine has a molecular weight of 329.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 111150132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).