(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide

C19H18N2O4 — CID 98449932

IUPAC(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H18N2O4/c1-24-16-9-8-14(10-17(16)25-2)18(22)15(11-20)19(23)21-12-13-6-4-3-5-7-13/h3-10,15H,12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyYNBJVRVULKOWNY-HNNXBMFYSA-N
MW338.36 g/mol
LogP2.34
Rot. Bonds7

About (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide

(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide (PubChem CID 98449932) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
PubChem CID98449932
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H18N2O4/c1-24-16-9-8-14(10-17(16)25-2)18(22)15(11-20)19(23)21-12-13-6-4-3-5-7-13/h3-10,15H,12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyYNBJVRVULKOWNY-HNNXBMFYSA-N
XLogP2.34
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3130009
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide?
The IUPAC name of (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide (CID 98449932) is (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide?
The canonical SMILES for (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide is COc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide?
The InChIKey is YNBJVRVULKOWNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-16-9-8-14(10-17(16)25-2)18(22)15(11-20)19(23)21-12-13-6-4-3-5-7-13/h3-10,15H,12H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide?
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide has a molecular weight of 338.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 98449932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).