2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione

C22H22N2O4 — CID 47794913

IUPAC2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESCC1(C)COCCN1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-22(2)14-28-12-11-24(22)19(25)16-9-7-15(8-10-16)13-23-20(26)17-5-3-4-6-18(17)21(23)27/h3-10H,11-14H2,1-2H3
InChIKeyKWUPYFIULMPNFJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.73
Rot. Bonds3

About 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 47794913) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID47794913
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESCC1(C)COCCN1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-22(2)14-28-12-11-24(22)19(25)16-9-7-15(8-10-16)13-23-20(26)17-5-3-4-6-18(17)21(23)27/h3-10H,11-14H2,1-2H3
InChIKeyKWUPYFIULMPNFJ-UHFFFAOYSA-N
XLogP2.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione (CID 47794913) is 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione is CC1(C)COCCN1C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KWUPYFIULMPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(2)14-28-12-11-24(22)19(25)16-9-7-15(8-10-16)13-23-20(26)17-5-3-4-6-18(17)21(23)27/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 47794913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).