2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate

C19H18N2O4 — CID 2681824

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O4/c1-20(2)14-7-5-6-13(12-14)19(24)25-11-10-21-17(22)15-8-3-4-9-16(15)18(21)23/h3-9,12H,10-11H2,1-2H3
InChIKeySINMXBMENCCBGB-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.21
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate (PubChem CID 2681824) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate
PubChem CID2681824
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O4/c1-20(2)14-7-5-6-13(12-14)19(24)25-11-10-21-17(22)15-8-3-4-9-16(15)18(21)23/h3-9,12H,10-11H2,1-2H3
InChIKeySINMXBMENCCBGB-UHFFFAOYSA-N
XLogP2.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)ethyl 3-(dimethylamino)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate (CID 2681824) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate?
The InChIKey is SINMXBMENCCBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-20(2)14-7-5-6-13(12-14)19(24)25-11-10-21-17(22)15-8-3-4-9-16(15)18(21)23/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 2681824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).