dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate

C14H15N3O4 — CID 168566422

IUPACdimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2ncn(C)c2c1)C(=O)OC
InChIInChI=1S/C14H15N3O4/c1-17-8-15-10-5-4-9(6-12(10)17)16-11(14(19)21-3)7-13(18)20-2/h4-8,16H,1-3H3/b11-7+
InChIKeyAXXUZLCRQPGALR-YRNVUSSQSA-N
MW289.29 g/mol
LogP1.22
Rot. Bonds4

About dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate (PubChem CID 168566422) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
PubChem CID168566422
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namedimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2ncn(C)c2c1)C(=O)OC
InChIInChI=1S/C14H15N3O4/c1-17-8-15-10-5-4-9(6-12(10)17)16-11(14(19)21-3)7-13(18)20-2/h4-8,16H,1-3H3/b11-7+
InChIKeyAXXUZLCRQPGALR-YRNVUSSQSA-N
XLogP1.22
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566292
dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
CID 168567594
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168566319
dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168570679
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate (CID 168566422) is dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2ncn(C)c2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate?
The InChIKey is AXXUZLCRQPGALR-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-17-8-15-10-5-4-9(6-12(10)17)16-11(14(19)21-3)7-13(18)20-2/h4-8,16H,1-3H3/b11-7+.
What are the key properties of dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate has a molecular weight of 289.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).