2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate

C57H72N12O16 — CID 164967106

IUPAC2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)ON2C(=O)CCC2=O)cc1.CCN(CC)CCNC(=O)c1ccc2cc(NC(=O)ON3C(=O)CCC3=O)ccc2n1.CCN(CC)CCOC(=O)c1ccc(NC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H25N5O5.C18H24N4O5.C18H23N3O6/c1-3-25(4-2)12-11-22-20(29)17-7-5-14-13-15(6-8-16(14)24-17)23-21(30)31-26-18(27)9-10-19(26)28;1-3-21(4-2)12-11-19-17(25)13-5-7-14(8-6-13)20-18(26)27-22-15(23)9-10-16(22)24;1-3-20(4-2)11-12-26-17(24)13-5-7-14(8-6-13)19-18(25)27-21-15(22)9-10-16(21)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,22,29)(H,23,30);5-8H,3-4,9-12H2,1-2H3,(H,19,25)(H,20,26);5-8H,3-4,9-12H2,1-2H3,(H,19,25)
InChIKeyCPYMTOSERHOFHK-UHFFFAOYSA-N
MW1181.27 g/mol
LogP5.09
Rot. Bonds24

About 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate

2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate (PubChem CID 164967106) has the molecular formula C57H72N12O16 and a molecular weight of 1181.27 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate
PubChem CID164967106
Molecular FormulaC57H72N12O16
Molecular Weight1181.27 g/mol
Exact Mass1180.52
IUPAC Name2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)ON2C(=O)CCC2=O)cc1.CCN(CC)CCNC(=O)c1ccc2cc(NC(=O)ON3C(=O)CCC3=O)ccc2n1.CCN(CC)CCOC(=O)c1ccc(NC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H25N5O5.C18H24N4O5.C18H23N3O6/c1-3-25(4-2)12-11-22-20(29)17-7-5-14-13-15(6-8-16(14)24-17)23-21(30)31-26-18(27)9-10-19(26)28;1-3-21(4-2)12-11-19-17(25)13-5-7-14(8-6-13)20-18(26)27-22-15(23)9-10-16(22)24;1-3-20(4-2)11-12-26-17(24)13-5-7-14(8-6-13)19-18(25)27-21-15(22)9-10-16(21)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,22,29)(H,23,30);5-8H,3-4,9-12H2,1-2H3,(H,19,25)(H,20,26);5-8H,3-4,9-12H2,1-2H3,(H,19,25)
InChIKeyCPYMTOSERHOFHK-UHFFFAOYSA-N
XLogP5.09
TPSA334.24 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.27
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) N-[6-[2-(diethylamino)ethylcarbamoyl]naphthalen-2-yl]carbamate
CID 123934164
(2,5-dioxopyrrolidin-1-yl) N-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]propyl]carbamate
CID 130456379
(2,5-dioxopyrrolidin-1-yl) N-[4-(2-aminoethylcarbamoyl)naphthalen-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-[7-(diethylamino)-2-oxochromen-3-yl]benzimidazole-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylpentylcarbamoyl)quinoline-6-carboxylate
CID 167571176
N-[2-(diethylamino)ethyl]-6-(125I)iodoquinoline-2-carboxamide;dihydrochloride
CID 24879197
(2,5-dihydroxypyrrol-1-yl) N-[3-[2-(diethylamino)ethylcarbamoyl]isoquinolin-6-yl]carbamate
CID 137153373
octyl N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate
CID 24836459
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504125
[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamic acid;pyrrolidine-2,5-dione
CID 174911748
[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-(2,5-dioxopyrrolidin-1-yl)carbamic acid
CID 155045239

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate (CID 164967106) is 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate is CCN(CC)CCNC(=O)c1ccc(NC(=O)ON2C(=O)CCC2=O)cc1.CCN(CC)CCNC(=O)c1ccc2cc(NC(=O)ON3C(=O)CCC3=O)ccc2n1.CCN(CC)CCOC(=O)c1ccc(NC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate?
The InChIKey is CPYMTOSERHOFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5.C18H24N4O5.C18H23N3O6/c1-3-25(4-2)12-11-22-20(29)17-7-5-14-13-15(6-8-16(14)24-17)23-21(30)31-26-18(27)9-10-19(26)28;1-3-21(4-2)12-11-19-17(25)13-5-7-14(8-6-13)20-18(26)27-22-15(23)9-10-16(22)24;1-3-20(4-2)11-12-26-17(24)13-5-7-14(8-6-13)19-18(25)27-21-15(22)9-10-16(21)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,22,29)(H,23,30);5-8H,3-4,9-12H2,1-2H3,(H,19,25)(H,20,26);5-8H,3-4,9-12H2,1-2H3,(H,19,25).
What are the key properties of 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate?
2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate has a molecular weight of 1181.27 g/mol, XLogP of 5.09, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate is sourced from PubChem (CID 164967106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).