N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide

C21H20N2O3 — CID 98139400

IUPACN-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)[C@H](C#N)C(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H20N2O3/c1-13-5-4-6-18(14(13)2)21(26)19(11-22)20(25)17-9-7-16(8-10-17)12-23-15(3)24/h4-10,19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyFGUKZZVIVWKVLS-IBGZPJMESA-N
MW348.40 g/mol
LogP3.14
Rot. Bonds6

About N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide

N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide (PubChem CID 98139400) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide
PubChem CID98139400
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)[C@H](C#N)C(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H20N2O3/c1-13-5-4-6-18(14(13)2)21(26)19(11-22)20(25)17-9-7-16(8-10-17)12-23-15(3)24/h4-10,19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyFGUKZZVIVWKVLS-IBGZPJMESA-N
XLogP3.14
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.14
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

(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
4-(acetamidomethyl)-N-(2-methylphenyl)benzamide
CID 18104261
N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide
CID 98139402
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
4-(acetamidomethyl)benzoyl chloride
CID 13131539
2-acetamidoacetic acid;1,2,3-trimethylbenzene
CID 67885063
4-(acetamidomethyl)benzoate
CID 4573914
2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
CID 175801821
ethane;N-[(4-ethylphenyl)methyl]acetamide
CID 143474952
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide (CID 98139400) is N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)[C@H](C#N)C(=O)c2cccc(C)c2C)cc1.
What is the InChIKey of N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide?
The InChIKey is FGUKZZVIVWKVLS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-5-4-6-18(14(13)2)21(26)19(11-22)20(25)17-9-7-16(8-10-17)12-23-15(3)24/h4-10,19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide?
N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide has a molecular weight of 348.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 98139400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).