diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate

C23H25ClN4O5 — CID 59017623

IUPACdiethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)=C(Nc1ccc2c(c1)[nH]c(=O)n2CC)C(=O)OCC
InChIInChI=1S/C23H25ClN4O5/c1-4-28-18-12-11-16(13-17(18)27-23(28)31)26-20(22(30)33-6-3)19(21(29)32-5-2)25-15-9-7-14(24)8-10-15/h7-13,25-26H,4-6H2,1-3H3,(H,27,31)
InChIKeyXXOPDXHDWZVKPE-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.86
Rot. Bonds9

About diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate

diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate (PubChem CID 59017623) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate
PubChem CID59017623
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Namediethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)=C(Nc1ccc2c(c1)[nH]c(=O)n2CC)C(=O)OCC
InChIInChI=1S/C23H25ClN4O5/c1-4-28-18-12-11-16(13-17(18)27-23(28)31)26-20(22(30)33-6-3)19(21(29)32-5-2)25-15-9-7-14(24)8-10-15/h7-13,25-26H,4-6H2,1-3H3,(H,27,31)
InChIKeyXXOPDXHDWZVKPE-UHFFFAOYSA-N
XLogP3.86
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate
CID 91030579
6-chloro-3-ethyl-1H-benzimidazol-2-one
CID 19437881
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)urea
CID 10478583
N-(4-chlorophenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 936828
4-chloro-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzamide
CID 110721732
2-(4-chlorophenoxy)-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide
CID 110721724
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
6-(aminomethyl)-3-ethyl-1H-benzimidazol-2-one
CID 65038062
N-(3-chloro-4-fluorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26365670
ethane;3-ethyl-6-(3-fluoroanilino)-1H-benzimidazol-2-one
CID 142873660
N-[5-(3-chlorophenyl)-1H-pyrazol-3-yl]-1-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 167943659
6-chloro-3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117207534

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate?
The IUPAC name of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate (CID 59017623) is diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate is CCOC(=O)C(Nc1ccc(Cl)cc1)=C(Nc1ccc2c(c1)[nH]c(=O)n2CC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate?
The InChIKey is XXOPDXHDWZVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-4-28-18-12-11-16(13-17(18)27-23(28)31)26-20(22(30)33-6-3)19(21(29)32-5-2)25-15-9-7-14(24)8-10-15/h7-13,25-26H,4-6H2,1-3H3,(H,27,31).
What are the key properties of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate?
diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate has a molecular weight of 472.93 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 59017623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).