dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate

C15H17N3O4 — CID 168566380

IUPACdimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2[nH]cnc2c(C)c1C)C(=O)OC
InChIInChI=1S/C15H17N3O4/c1-8-9(2)14-11(16-7-17-14)5-10(8)18-12(15(20)22-4)6-13(19)21-3/h5-7,18H,1-4H3,(H,16,17)/b12-6+
InChIKeyQTIOLYHJTQIBNY-WUXMJOGZSA-N
MW303.32 g/mol
LogP1.82
Rot. Bonds4

About dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate (PubChem CID 168566380) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
PubChem CID168566380
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namedimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2[nH]cnc2c(C)c1C)C(=O)OC
InChIInChI=1S/C15H17N3O4/c1-8-9(2)14-11(16-7-17-14)5-10(8)18-12(15(20)22-4)6-13(19)21-3/h5-7,18H,1-4H3,(H,16,17)/b12-6+
InChIKeyQTIOLYHJTQIBNY-WUXMJOGZSA-N
XLogP1.82
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[(6,7-dimethyl-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

dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
CID 168568282
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537079
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate (CID 168566380) is dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cc2[nH]cnc2c(C)c1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate?
The InChIKey is QTIOLYHJTQIBNY-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-8-9(2)14-11(16-7-17-14)5-10(8)18-12(15(20)22-4)6-13(19)21-3/h5-7,18H,1-4H3,(H,16,17)/b12-6+.
What are the key properties of dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate has a molecular weight of 303.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).