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

C21H38N6O2 — CID 111621420

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H38N6O2/c1-5-22-19(23-15-17-25-18(29-26-17)20(2,3)4)24-16-21(9-7-6-8-10-21)27-11-13-28-14-12-27/h5-16H2,1-4H3,(H2,22,23,24)
InChIKeyRUEVEIOXAYAWTR-UHFFFAOYSA-N
MW406.58 g/mol
LogP2.46
Rot. Bonds6

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111621420) has the molecular formula C21H38N6O2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111621420
Molecular FormulaC21H38N6O2
Molecular Weight406.58 g/mol
Exact Mass406.31
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H38N6O2/c1-5-22-19(23-15-17-25-18(29-26-17)20(2,3)4)24-16-21(9-7-6-8-10-21)27-11-13-28-14-12-27/h5-16H2,1-4H3,(H2,22,23,24)
InChIKeyRUEVEIOXAYAWTR-UHFFFAOYSA-N
XLogP2.46
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.46
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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111621395
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111621378
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111964059
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111621142
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111787793
1-ethyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111779856
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791249
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003562
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004388
2-[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111004110
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771472
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111791246

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111621420) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is RUEVEIOXAYAWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2/c1-5-22-19(23-15-17-25-18(29-26-17)20(2,3)4)24-16-21(9-7-6-8-10-21)27-11-13-28-14-12-27/h5-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 406.58 g/mol, XLogP of 2.46, 6 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-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111621420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).