[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate

C26H27NO3 — CID 5007117

IUPAC[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-4-19-12-9-13-20(5-2)24(19)27-25(28)18(3)30-26(29)23-16-14-22(15-17-23)21-10-7-6-8-11-21/h6-18H,4-5H2,1-3H3,(H,27,28)
InChIKeyNTZCUEIASDKPCU-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.66
Rot. Bonds7

About [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate

[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate (PubChem CID 5007117) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
PubChem CID5007117
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-4-19-12-9-13-20(5-2)24(19)27-25(28)18(3)30-26(29)23-16-14-22(15-17-23)21-10-7-6-8-11-21/h6-18H,4-5H2,1-3H3,(H,27,28)
InChIKeyNTZCUEIASDKPCU-UHFFFAOYSA-N
XLogP5.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23971950
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 3425674
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 2520636
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
(2S)-N-(2,6-diethylphenyl)-2-(2-ethylphenoxy)propanamide
CID 28564810
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
The IUPAC name of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate (CID 5007117) is [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate.
What is the SMILES notation for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
The canonical SMILES for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate is CCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
The InChIKey is NTZCUEIASDKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-4-19-12-9-13-20(5-2)24(19)27-25(28)18(3)30-26(29)23-16-14-22(15-17-23)21-10-7-6-8-11-21/h6-18H,4-5H2,1-3H3,(H,27,28).
What are the key properties of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate has a molecular weight of 401.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate is sourced from PubChem (CID 5007117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).