bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate

C26H24N6O4 — CID 89309917

IUPACbis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate
SMILESCN(/C=C/C=C(C#N)C#N)CCOC(=O)c1ccc(C(=O)OCCN(C)/C=C/C=C(C#N)C#N)cc1
InChIInChI=1S/C26H24N6O4/c1-31(11-3-5-21(17-27)18-28)13-15-35-25(33)23-7-9-24(10-8-23)26(34)36-16-14-32(2)12-4-6-22(19-29)20-30/h3-12H,13-16H2,1-2H3/b11-3+,12-4+
InChIKeyHEIXMJAGFMDEES-HMMKTVFPSA-N
MW484.52 g/mol
LogP2.84
Rot. Bonds12

About bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate

bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate (PubChem CID 89309917) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate
PubChem CID89309917
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Namebis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate
SMILESCN(/C=C/C=C(C#N)C#N)CCOC(=O)c1ccc(C(=O)OCCN(C)/C=C/C=C(C#N)C#N)cc1
InChIInChI=1S/C26H24N6O4/c1-31(11-3-5-21(17-27)18-28)13-15-35-25(33)23-7-9-24(10-8-23)26(34)36-16-14-32(2)12-4-6-22(19-29)20-30/h3-12H,13-16H2,1-2H3/b11-3+,12-4+
InChIKeyHEIXMJAGFMDEES-HMMKTVFPSA-N
XLogP2.84
TPSA154.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate
CID 89309176
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2-[ethyl(methyl)amino]ethyl 4-iodobenzoate
CID 170392957
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
3-methylbutyl 4-(cyanomethyl)benzoate
CID 82179684
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847

Frequently Asked Questions

What is the IUPAC name of bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate (CID 89309917) is bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate is CN(/C=C/C=C(C#N)C#N)CCOC(=O)c1ccc(C(=O)OCCN(C)/C=C/C=C(C#N)C#N)cc1.
What is the InChIKey of bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is HEIXMJAGFMDEES-HMMKTVFPSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-31(11-3-5-21(17-27)18-28)13-15-35-25(33)23-7-9-24(10-8-23)26(34)36-16-14-32(2)12-4-6-22(19-29)20-30/h3-12H,13-16H2,1-2H3/b11-3+,12-4+.
What are the key properties of bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate?
bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 484.52 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 89309917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).