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

C19H18N2O5 — CID 8011548

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-12(18(22)21-15-7-4-13(11-20)5-8-15)26-19(23)14-6-9-16(24-2)17(10-14)25-3/h4-10,12H,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyHXCUVHFUPJWRTD-GFCCVEGCSA-N
MW354.36 g/mol
LogP2.76
Rot. Bonds6

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

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 8011548) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID8011548
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-12(18(22)21-15-7-4-13(11-20)5-8-15)26-19(23)14-6-9-16(24-2)17(10-14)25-3/h4-10,12H,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyHXCUVHFUPJWRTD-GFCCVEGCSA-N
XLogP2.76
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278196
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 16508092
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 8011548) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is HXCUVHFUPJWRTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(18(22)21-15-7-4-13(11-20)5-8-15)26-19(23)14-6-9-16(24-2)17(10-14)25-3/h4-10,12H,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 354.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 8011548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).