2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide

C21H21N3O6 — CID 3112988

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
SMILESCOCCCNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O6/c1-30-12-4-11-22-19(25)18(13-14-7-9-15(10-8-14)24(28)29)23-20(26)16-5-2-3-6-17(16)21(23)27/h2-3,5-10,18H,4,11-13H2,1H3,(H,22,25)
InChIKeyHTOYYBFKPCUWJL-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.95
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide

2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide (PubChem CID 3112988) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
PubChem CID3112988
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
SMILESCOCCCNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O6/c1-30-12-4-11-22-19(25)18(13-14-7-9-15(10-8-14)24(28)29)23-20(26)16-5-2-3-6-17(16)21(23)27/h2-3,5-10,18H,4,11-13H2,1H3,(H,22,25)
InChIKeyHTOYYBFKPCUWJL-UHFFFAOYSA-N
XLogP1.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1050341
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3107764
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
N-[1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3384262
(2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1246802
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide (CID 3112988) is 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide is COCCCNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide?
The InChIKey is HTOYYBFKPCUWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-30-12-4-11-22-19(25)18(13-14-7-9-15(10-8-14)24(28)29)23-20(26)16-5-2-3-6-17(16)21(23)27/h2-3,5-10,18H,4,11-13H2,1H3,(H,22,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide has a molecular weight of 411.41 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 3112988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).