2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate

C21H22N2O4 — CID 168519961

IUPAC2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-3-22(4-2)13-14-27-21(26)15-9-11-16(12-10-15)23-19(24)17-7-5-6-8-18(17)20(23)25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyTXBWMSTXUPVWLF-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds7

About 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate

2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 168519961) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID168519961
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-3-22(4-2)13-14-27-21(26)15-9-11-16(12-10-15)23-19(24)17-7-5-6-8-18(17)20(23)25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyTXBWMSTXUPVWLF-UHFFFAOYSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 168519961) is 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate is CCN(CC)CCOC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is TXBWMSTXUPVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-22(4-2)13-14-27-21(26)15-9-11-16(12-10-15)23-19(24)17-7-5-6-8-18(17)20(23)25/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 168519961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).