dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate

C19H17N3O4 — CID 168568180

IUPACdimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2nc3ccccc3[nH]2)c1)C(=O)OC
InChIInChI=1S/C19H17N3O4/c1-25-17(23)11-16(19(24)26-2)20-13-7-5-6-12(10-13)18-21-14-8-3-4-9-15(14)22-18/h3-11,20H,1-2H3,(H,21,22)/b16-11+
InChIKeyCFVFHQRCTXCFLM-LFIBNONCSA-N
MW351.36 g/mol
LogP2.87
Rot. Bonds5

About dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate (PubChem CID 168568180) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
PubChem CID168568180
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namedimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2nc3ccccc3[nH]2)c1)C(=O)OC
InChIInChI=1S/C19H17N3O4/c1-25-17(23)11-16(19(24)26-2)20-13-7-5-6-12(10-13)18-21-14-8-3-4-9-15(14)22-18/h3-11,20H,1-2H3,(H,21,22)/b16-11+
InChIKeyCFVFHQRCTXCFLM-LFIBNONCSA-N
XLogP2.87
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate (CID 168568180) is dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(-c2nc3ccccc3[nH]2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate?
The InChIKey is CFVFHQRCTXCFLM-LFIBNONCSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-25-17(23)11-16(19(24)26-2)20-13-7-5-6-12(10-13)18-21-14-8-3-4-9-15(14)22-18/h3-11,20H,1-2H3,(H,21,22)/b16-11+.
What are the key properties of dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate has a molecular weight of 351.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168568180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).