N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide

C21H24N2O3 — CID 19163985

IUPACN-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cc1C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-4-16(19(24)22-15-8-5-11(2)9-12(15)3)23-20(25)17-13-6-7-14(10-13)18(17)21(23)26/h5-9,13-14,16-18H,4,10H2,1-3H3,(H,22,24)
InChIKeyNJWMVFBAVUBURG-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.83
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide

N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide (PubChem CID 19163985) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
PubChem CID19163985
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cc1C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-4-16(19(24)22-15-8-5-11(2)9-12(15)3)23-20(25)17-13-6-7-14(10-13)18(17)21(23)26/h5-9,13-14,16-18H,4,10H2,1-3H3,(H,22,24)
InChIKeyNJWMVFBAVUBURG-UHFFFAOYSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 129450258
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide
CID 129450360
(2S)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 98279626
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)butanamide
CID 98305113
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146819
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146818
(2S)-N-(4-bromo-2-methylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 124716930
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 98305227
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19163963
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanamide
CID 98146831
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735342
(2S)-N-(2,4-dimethylphenyl)-2-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylsulfanylbutanamide
CID 27817951

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide (CID 19163985) is N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide is CCC(C(=O)Nc1ccc(C)cc1C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
The InChIKey is NJWMVFBAVUBURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-16(19(24)22-15-8-5-11(2)9-12(15)3)23-20(25)17-13-6-7-14(10-13)18(17)21(23)26/h5-9,13-14,16-18H,4,10H2,1-3H3,(H,22,24).
What are the key properties of N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide?
N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide has a molecular weight of 352.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide is sourced from PubChem (CID 19163985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).