2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide

C21H22N2O3 — CID 3107271

IUPAC2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide
SMILESCCN(CC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-3-22(4-2)21(26)18(14-15-10-6-5-7-11-15)23-19(24)16-12-8-9-13-17(16)20(23)25/h5-13,18H,3-4,14H2,1-2H3
InChIKeyPXLCHSHTBHKSQZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.76
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide

2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide (PubChem CID 3107271) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide
PubChem CID3107271
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide
SMILESCCN(CC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-3-22(4-2)21(26)18(14-15-10-6-5-7-11-15)23-19(24)16-12-8-9-13-17(16)20(23)25/h5-13,18H,3-4,14H2,1-2H3
InChIKeyPXLCHSHTBHKSQZ-UHFFFAOYSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide (CID 3107271) is 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide is CCN(CC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide?
The InChIKey is PXLCHSHTBHKSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-22(4-2)21(26)18(14-15-10-6-5-7-11-15)23-19(24)16-12-8-9-13-17(16)20(23)25/h5-13,18H,3-4,14H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide?
2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide has a molecular weight of 350.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-3-phenylpropanamide is sourced from PubChem (CID 3107271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).