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

C12H22N4O — CID 122096348

IUPAC1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine
SMILESCCc1noc(C)c1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H22N4O/c1-6-10-9(8(2)17-16-10)7-14-11(13)15-12(3,4)5/h6-7H2,1-5H3,(H3,13,14,15)
InChIKeyKLMKZDYBLGKEHK-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.75
Rot. Bonds3

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

1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine (PubChem CID 122096348) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine
PubChem CID122096348
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine
SMILESCCc1noc(C)c1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H22N4O/c1-6-10-9(8(2)17-16-10)7-14-11(13)15-12(3,4)5/h6-7H2,1-5H3,(H3,13,14,15)
InChIKeyKLMKZDYBLGKEHK-UHFFFAOYSA-N
XLogP1.75
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-Isoxazolemethanamine, 3,5-diethyl-
CID 71755768
3-(Dimethyl-1,2-oxazol-4-yl)propan-1-amine
CID 16394817
1-(Dimethyl-1,2-oxazol-4-yl)propan-1-amine
CID 71757345
3-(3,5-Dimethyl-1,2-oxazol-4-yl)propan-1-amine hydrochloride
CID 45926171
1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 95573133
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 75433015
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378717
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378718
1-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472120
1-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472121
2-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474218
2-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474219

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine (CID 122096348) is 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine is CCc1noc(C)c1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine?
The InChIKey is KLMKZDYBLGKEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-6-10-9(8(2)17-16-10)7-14-11(13)15-12(3,4)5/h6-7H2,1-5H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine?
1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine has a molecular weight of 238.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 122096348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).