[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

C22H24N2O5 — CID 8572716

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C22H24N2O5/c1-4-12-28-19-11-10-16(13-20(19)27-5-2)22(26)29-15(3)21(25)24-18-9-7-6-8-17(18)14-23/h6-11,13,15H,4-5,12H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyRZZKKJMPASXBFI-HNNXBMFYSA-N
MW396.44 g/mol
LogP3.93
Rot. Bonds9

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (PubChem CID 8572716) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
PubChem CID8572716
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C22H24N2O5/c1-4-12-28-19-11-10-16(13-20(19)27-5-2)22(26)29-15(3)21(25)24-18-9-7-6-8-17(18)14-23/h6-11,13,15H,4-5,12H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyRZZKKJMPASXBFI-HNNXBMFYSA-N
XLogP3.93
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791157
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426319
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 16544203
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42972297
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42975825
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (CID 8572716) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OCC.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is RZZKKJMPASXBFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-12-28-19-11-10-16(13-20(19)27-5-2)22(26)29-15(3)21(25)24-18-9-7-6-8-17(18)14-23/h6-11,13,15H,4-5,12H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 396.44 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 8572716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).