N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C17H23N3O2 — CID 2739698

IUPACN-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)/N=C(\N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21)
InChIKeyGVOJYZBPJJDSMY-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.01
Rot. Bonds2

About N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 2739698) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID2739698
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)/N=C(\N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21)
InChIKeyGVOJYZBPJJDSMY-UHFFFAOYSA-N
XLogP3.01
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 2739698) is N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)/N=C(\N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is GVOJYZBPJJDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-9-14(10(2)22-20-9)15(21)19-16(18)17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-8H2,1-2H3,(H2,18,19,21).
What are the key properties of N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-adamantyl(amino)methylidene]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2739698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).