[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate

C21H27NO3 — CID 8535361

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27NO3/c1-13-3-4-14(2)18(5-13)20(24)25-12-19(23)22-21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3,(H,22,23)
InChIKeySCVHJRSUYKZODD-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.55
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 8535361) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID8535361
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27NO3/c1-13-3-4-14(2)18(5-13)20(24)25-12-19(23)22-21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3,(H,22,23)
InChIKeySCVHJRSUYKZODD-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-2,5-dimethylbenzamide
CID 7732516
N-(1-adamantyl)-2-(2,5-dimethylphenyl)acetamide
CID 92682215
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414375
[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3941518
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 8535361) is [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is SCVHJRSUYKZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-4-14(2)18(5-13)20(24)25-12-19(23)22-21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3,(H,22,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 341.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 8535361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).