diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate

C23H25ClN4O5 — CID 91030579

IUPACdiethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate
SMILESCCOC(=O)/C(=N\c1ccc2c(c1)[nH]c(=O)n2CC)C(Nc1ccc(Cl)cc1)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/h7-13,19,25H,4-6H2,1-3H3,(H,27,31)/b26-20-
InChIKeyIWOHUJULHVNDMR-QOMWVZHYSA-N
MW472.93 g/mol
LogP3.68
Rot. Bonds9

About diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate

diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate (PubChem CID 91030579) 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)imino]butanedioate.

Molecular Properties

Compound Namediethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate
PubChem CID91030579
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Namediethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate
SMILESCCOC(=O)/C(=N\c1ccc2c(c1)[nH]c(=O)n2CC)C(Nc1ccc(Cl)cc1)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/h7-13,19,25H,4-6H2,1-3H3,(H,27,31)/b26-20-
InChIKeyIWOHUJULHVNDMR-QOMWVZHYSA-N
XLogP3.68
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate?
The IUPAC name of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate (CID 91030579) is diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate.
What is the SMILES notation for diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate?
The canonical SMILES for diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate is CCOC(=O)/C(=N\c1ccc2c(c1)[nH]c(=O)n2CC)C(Nc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate?
The InChIKey is IWOHUJULHVNDMR-QOMWVZHYSA-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/h7-13,19,25H,4-6H2,1-3H3,(H,27,31)/b26-20-.
What are the key properties of diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate?
diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)imino]butanedioate has a molecular weight of 472.93 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 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)imino]butanedioate is sourced from PubChem (CID 91030579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).