[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate

C17H14N2O3 — CID 18777205

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H14N2O3/c1-12(22-17(21)14-7-3-2-4-8-14)16(20)19-15-9-5-6-13(10-15)11-18/h2-10,12H,1H3,(H,19,20)
InChIKeyQCLWNLYQWBLUOP-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.74
Rot. Bonds4

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate (PubChem CID 18777205) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
PubChem CID18777205
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H14N2O3/c1-12(22-17(21)14-7-3-2-4-8-14)16(20)19-15-9-5-6-13(10-15)11-18/h2-10,12H,1H3,(H,19,20)
InChIKeyQCLWNLYQWBLUOP-UHFFFAOYSA-N
XLogP2.74
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate (CID 18777205) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate is CC(OC(=O)c1ccccc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate?
The InChIKey is QCLWNLYQWBLUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-12(22-17(21)14-7-3-2-4-8-14)16(20)19-15-9-5-6-13(10-15)11-18/h2-10,12H,1H3,(H,19,20).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 18777205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).