2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate

C22H30N2O6 — CID 167094689

IUPAC2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate
SMILESCCN(CC)CCOC(=O)CCCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H30N2O6/c1-3-23(4-2)14-15-29-21(27)7-5-6-17-8-10-18(11-9-17)16-22(28)30-24-19(25)12-13-20(24)26/h8-11H,3-7,12-16H2,1-2H3
InChIKeyKQTQXTSQMXHUIV-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.04
Rot. Bonds12

About 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate

2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate (PubChem CID 167094689) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate
PubChem CID167094689
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate
SMILESCCN(CC)CCOC(=O)CCCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H30N2O6/c1-3-23(4-2)14-15-29-21(27)7-5-6-17-8-10-18(11-9-17)16-22(28)30-24-19(25)12-13-20(24)26/h8-11H,3-7,12-16H2,1-2H3
InChIKeyKQTQXTSQMXHUIV-UHFFFAOYSA-N
XLogP2.04
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
CID 167094690
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-(diethylamino)propyl-methylamino]phenyl]acetate
CID 167094493
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl pentanoate
CID 14795466
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(3-ethoxypropoxy)ethyl] butanedioate
CID 58559852
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate (CID 167094689) is 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate is CCN(CC)CCOC(=O)CCCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate?
The InChIKey is KQTQXTSQMXHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-3-23(4-2)14-15-29-21(27)7-5-6-17-8-10-18(11-9-17)16-22(28)30-24-19(25)12-13-20(24)26/h8-11H,3-7,12-16H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate?
2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate has a molecular weight of 418.49 g/mol, XLogP of 2.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate is sourced from PubChem (CID 167094689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).