(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide

C20H20N2O3 — CID 98450338

IUPAC(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-4-25-18-8-6-5-7-17(18)22-20(24)16(12-21)19(23)15-10-9-13(2)14(3)11-15/h5-11,16H,4H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyXMONPQKEHCOEBV-MRXNPFEDSA-N
MW336.39 g/mol
LogP3.66
Rot. Bonds6

About (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide

(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide (PubChem CID 98450338) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
PubChem CID98450338
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-4-25-18-8-6-5-7-17(18)22-20(24)16(12-21)19(23)15-10-9-13(2)14(3)11-15/h5-11,16H,4H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyXMONPQKEHCOEBV-MRXNPFEDSA-N
XLogP3.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554363
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738292
(2R)-N-(2-ethoxyphenyl)-2-(2-methylphenoxy)propanamide
CID 837498
3-(3,4-dimethylanilino)-N-(2-ethoxyphenyl)propanamide
CID 109035537
2-cyano-N-(2-ethoxyphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 73253951
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
(2S)-2-amino-N-(2-ethoxyphenyl)butanamide
CID 79025438
2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide
CID 122160074
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
N-(2-ethoxyphenyl)-2-(2-methylphenyl)sulfanylpropanamide
CID 60561490
4-ethoxy-3-methyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 86938124

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide (CID 98450338) is (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide is CCOc1ccccc1NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide?
The InChIKey is XMONPQKEHCOEBV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-25-18-8-6-5-7-17(18)22-20(24)16(12-21)19(23)15-10-9-13(2)14(3)11-15/h5-11,16H,4H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide?
(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide has a molecular weight of 336.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 98450338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).