2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine

C18H27N5O3 — CID 111815852

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2noc(C(C)(C)C)n2)c1
InChIInChI=1S/C18H27N5O3/c1-6-24-12-8-9-14(25-7-2)13(10-12)21-17(19)20-11-15-22-16(26-23-15)18(3,4)5/h8-10H,6-7,11H2,1-5H3,(H3,19,20,21)
InChIKeyCHBGSQWYRQQNAX-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.09
Rot. Bonds7

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine (PubChem CID 111815852) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
PubChem CID111815852
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2noc(C(C)(C)C)n2)c1
InChIInChI=1S/C18H27N5O3/c1-6-24-12-8-9-14(25-7-2)13(10-12)21-17(19)20-11-15-22-16(26-23-15)18(3,4)5/h8-10H,6-7,11H2,1-5H3,(H3,19,20,21)
InChIKeyCHBGSQWYRQQNAX-UHFFFAOYSA-N
XLogP3.09
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-diethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111078945
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
CID 111090131
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
CID 111039279

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine (CID 111815852) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2noc(C(C)(C)C)n2)c1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
The InChIKey is CHBGSQWYRQQNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-6-24-12-8-9-14(25-7-2)13(10-12)21-17(19)20-11-15-22-16(26-23-15)18(3,4)5/h8-10H,6-7,11H2,1-5H3,(H3,19,20,21).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine has a molecular weight of 361.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine is sourced from PubChem (CID 111815852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).