[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C21H22N2O4 — CID 8985979

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(2)26-13-17-4-8-18(9-5-17)21(25)27-15(3)20(24)23-19-10-6-16(12-22)7-11-19/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyWFXBZBHAKLBHIQ-OAHLLOKOSA-N
MW366.42 g/mol
LogP3.67
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985979) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985979
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(2)26-13-17-4-8-18(9-5-17)21(25)27-15(3)20(24)23-19-10-6-16(12-22)7-11-19/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyWFXBZBHAKLBHIQ-OAHLLOKOSA-N
XLogP3.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 8985979) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is WFXBZBHAKLBHIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(2)26-13-17-4-8-18(9-5-17)21(25)27-15(3)20(24)23-19-10-6-16(12-22)7-11-19/h4-11,14-15H,13H2,1-3H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).