[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate

C26H29NO3 — CID 8519160

IUPAC[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C26H29NO3/c28-24(27-23-9-5-4-8-20(23)11-17-6-2-1-3-7-17)16-30-26(29)25-21-12-18-10-19(14-21)15-22(25)13-18/h1-9,18-19,21-22,25H,10-16H2,(H,27,28)
InChIKeyUTXVOOMOVYXAPZ-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.83
Rot. Bonds6

About [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate

[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8519160) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8519160
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C26H29NO3/c28-24(27-23-9-5-4-8-20(23)11-17-6-2-1-3-7-17)16-30-26(29)25-21-12-18-10-19(14-21)15-22(25)13-18/h1-9,18-19,21-22,25H,10-16H2,(H,27,28)
InChIKeyUTXVOOMOVYXAPZ-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate
CID 8518436
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
CID 8518380
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518626
[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7462991
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519888
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518750

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate (CID 8519160) is [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate is O=C(COC(=O)C1C2CC3CC(C2)CC1C3)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is UTXVOOMOVYXAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c28-24(27-23-9-5-4-8-20(23)11-17-6-2-1-3-7-17)16-30-26(29)25-21-12-18-10-19(14-21)15-22(25)13-18/h1-9,18-19,21-22,25H,10-16H2,(H,27,28).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate?
[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).