(benzylideneamino) adamantane-1-carboxylate

C18H21NO2 — CID 76708605

IUPAC(benzylideneamino) adamantane-1-carboxylate
SMILESO=C(ON=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO2/c20-17(21-19-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2
InChIKeyJSEUJSVXZURABJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.78
Rot. Bonds3

About (benzylideneamino) adamantane-1-carboxylate

(benzylideneamino) adamantane-1-carboxylate (PubChem CID 76708605) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (benzylideneamino) adamantane-1-carboxylate.

Molecular Properties

Compound Name(benzylideneamino) adamantane-1-carboxylate
PubChem CID76708605
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(benzylideneamino) adamantane-1-carboxylate
SMILESO=C(ON=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO2/c20-17(21-19-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2
InChIKeyJSEUJSVXZURABJ-UHFFFAOYSA-N
XLogP3.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-adamantylcarbonyl)oxy]benzenecarboximidamide
CID 5332678
[(E)-benzylideneamino] cyclohexanecarboxylate
CID 11687276
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 2-(1-adamantyl)acetate
CID 2741173
[[Amino(phenyl)methylidene]amino] adamantane-1-carboxylate
CID 2841722
[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 2-(1-adamantyl)acetate
CID 5934569
(2E)-1-(1-adamantyl)-2-phenylmethoxyiminoethanone
CID 15882425
3-phenyl-4-trityl-4H-1,2-oxazol-5-one
CID 134908645
[(Z)-(4-methylphenyl)methylideneamino] 3-phenylpropanoate
CID 176425482
[(Z)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 2-(1-adamantyl)acetate
CID 5703540
(1-Phenylethylideneamino) adamantane-1-carboxylate
CID 4398365
(2-Adamantylideneamino) 2-phenylacetate
CID 13377408
[(E)-1-phenylethylideneamino] adamantane-1-carboxylate
CID 17387015

Frequently Asked Questions

What is the IUPAC name of (benzylideneamino) adamantane-1-carboxylate?
The IUPAC name of (benzylideneamino) adamantane-1-carboxylate (CID 76708605) is (benzylideneamino) adamantane-1-carboxylate.
What is the SMILES notation for (benzylideneamino) adamantane-1-carboxylate?
The canonical SMILES for (benzylideneamino) adamantane-1-carboxylate is O=C(ON=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (benzylideneamino) adamantane-1-carboxylate?
The InChIKey is JSEUJSVXZURABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17(21-19-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2.
What are the key properties of (benzylideneamino) adamantane-1-carboxylate?
(benzylideneamino) adamantane-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylideneamino) adamantane-1-carboxylate is sourced from PubChem (CID 76708605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).