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

C19H29N5O2 — CID 111621170

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCOc1ccc(C)cc1
InChIInChI=1S/C19H29N5O2/c1-6-20-18(21-11-12-25-15-9-7-14(2)8-10-15)22-13-16-23-17(26-24-16)19(3,4)5/h7-10H,6,11-13H2,1-5H3,(H2,20,21,22)
InChIKeyTYMGFYCGXFLZOB-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.81
Rot. Bonds7

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111621170) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111621170
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCOc1ccc(C)cc1
InChIInChI=1S/C19H29N5O2/c1-6-20-18(21-11-12-25-15-9-7-14(2)8-10-15)22-13-16-23-17(26-24-16)19(3,4)5/h7-10H,6,11-13H2,1-5H3,(H2,20,21,22)
InChIKeyTYMGFYCGXFLZOB-UHFFFAOYSA-N
XLogP2.81
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.81
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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111595840
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774502
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276456
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111621163
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111621385
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277108
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277097
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111621395
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111621170) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCCOc1ccc(C)cc1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is TYMGFYCGXFLZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-6-20-18(21-11-12-25-15-9-7-14(2)8-10-15)22-13-16-23-17(26-24-16)19(3,4)5/h7-10H,6,11-13H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111621170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).