(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate

C22H31N3O5 — CID 167094690

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
SMILESCCN(CC)CCNC(=O)CCCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H31N3O5/c1-3-24(4-2)15-14-23-19(26)7-5-6-17-8-10-18(11-9-17)16-22(29)30-25-20(27)12-13-21(25)28/h8-11H,3-7,12-16H2,1-2H3,(H,23,26)
InChIKeyPWPPXTDBPUZCDY-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.62
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate (PubChem CID 167094690) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
PubChem CID167094690
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
SMILESCCN(CC)CCNC(=O)CCCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H31N3O5/c1-3-24(4-2)15-14-23-19(26)7-5-6-17-8-10-18(11-9-17)16-22(29)30-25-20(27)12-13-21(25)28/h8-11H,3-7,12-16H2,1-2H3,(H,23,26)
InChIKeyPWPPXTDBPUZCDY-UHFFFAOYSA-N
XLogP1.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate
CID 167094689
N-[2-(diethylamino)ethyl]-4-[4-(methylamino)phenyl]butanamide
CID 71213941
N-[2-(4-chlorophenyl)ethyl]-N'-[2-(diethylamino)ethyl]pentanediamide
CID 3939091
(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate
CID 167094537
(2,5-dioxopyrrolidin-1-yl) N-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]propyl]carbamate
CID 130456379
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-(diethylamino)propyl-methylamino]phenyl]acetate
CID 167094493
N-[2-(diethylamino)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 110463127
tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid
CID 87617734
N'-[2-(diethylamino)ethyl]-N-(2-phenylethyl)butanediamide
CID 51362720
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
CID 135352502
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate (CID 167094690) is (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate is CCN(CC)CCNC(=O)CCCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate?
The InChIKey is PWPPXTDBPUZCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-3-24(4-2)15-14-23-19(26)7-5-6-17-8-10-18(11-9-17)16-22(29)30-25-20(27)12-13-21(25)28/h8-11H,3-7,12-16H2,1-2H3,(H,23,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate has a molecular weight of 417.51 g/mol, XLogP of 1.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate is sourced from PubChem (CID 167094690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).