N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide

C21H20N2O3 — CID 142153800

IUPACN-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide
SMILESC=CC(=O)N(CCCN1C(=O)c2ccccc2C1=O)c1ccccc1C
InChIInChI=1S/C21H20N2O3/c1-3-19(24)22(18-12-7-4-9-15(18)2)13-8-14-23-20(25)16-10-5-6-11-17(16)21(23)26/h3-7,9-12H,1,8,13-14H2,2H3
InChIKeyBQJZNNUFAIWTAD-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.20
Rot. Bonds6

About N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide

N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 142153800) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID142153800
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide
SMILESC=CC(=O)N(CCCN1C(=O)c2ccccc2C1=O)c1ccccc1C
InChIInChI=1S/C21H20N2O3/c1-3-19(24)22(18-12-7-4-9-15(18)2)13-8-14-23-20(25)16-10-5-6-11-17(16)21(23)26/h3-7,9-12H,1,8,13-14H2,2H3
InChIKeyBQJZNNUFAIWTAD-UHFFFAOYSA-N
XLogP3.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
CID 4222452
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
bis[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 134307088
2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetic acid
CID 67782299
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482
N-decyl-N-(2-phenylphenyl)prop-2-enamide
CID 172713254
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
CID 89296361
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide
CID 4036484
N,N-bis[3-(1,3-dioxoisoindol-2-yl)propyl]benzamide
CID 10577175

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide (CID 142153800) is N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide is C=CC(=O)N(CCCN1C(=O)c2ccccc2C1=O)c1ccccc1C.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is BQJZNNUFAIWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-19(24)22(18-12-7-4-9-15(18)2)13-8-14-23-20(25)16-10-5-6-11-17(16)21(23)26/h3-7,9-12H,1,8,13-14H2,2H3.
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide?
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 348.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 142153800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).