[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate

C19H18N2O3 — CID 7775585

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O3/c1-3-14-7-9-16(10-8-14)19(23)24-13(2)18(22)21-17-6-4-5-15(11-17)12-20/h4-11,13H,3H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyXWVMMIZQPPPPBV-CYBMUJFWSA-N
MW322.36 g/mol
LogP3.30
Rot. Bonds5

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate (PubChem CID 7775585) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
PubChem CID7775585
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O3/c1-3-14-7-9-16(10-8-14)19(23)24-13(2)18(22)21-17-6-4-5-15(11-17)12-20/h4-11,13H,3H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyXWVMMIZQPPPPBV-CYBMUJFWSA-N
XLogP3.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278196

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate (CID 7775585) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate is CCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
The InChIKey is XWVMMIZQPPPPBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-14-7-9-16(10-8-14)19(23)24-13(2)18(22)21-17-6-4-5-15(11-17)12-20/h4-11,13H,3H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 7775585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).