bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride

C20H23ClN2O4 — CID 90411271

IUPACbis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride
SMILESCl.O=C(/C=C/C(=O)OCCNc1ccccc1)OCCNc1ccccc1
InChIInChI=1S/C20H22N2O4.ClH/c23-19(25-15-13-21-17-7-3-1-4-8-17)11-12-20(24)26-16-14-22-18-9-5-2-6-10-18;/h1-12,21-22H,13-16H2;1H/b12-11+;
InChIKeyLAFUNXYKVYYDQP-CALJPSDSSA-N
MW390.87 g/mol
LogP3.28
Rot. Bonds10

About bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride

bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride (PubChem CID 90411271) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride.

Molecular Properties

Compound Namebis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride
PubChem CID90411271
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namebis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride
SMILESCl.O=C(/C=C/C(=O)OCCNc1ccccc1)OCCNc1ccccc1
InChIInChI=1S/C20H22N2O4.ClH/c23-19(25-15-13-21-17-7-3-1-4-8-17)11-12-20(24)26-16-14-22-18-9-5-2-6-10-18;/h1-12,21-22H,13-16H2;1H/b12-11+;
InChIKeyLAFUNXYKVYYDQP-CALJPSDSSA-N
XLogP3.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
CID 145160262
2-anilinoethyl 2-methylpropanoate
CID 20975992
2-anilinoethyl 2-methylsulfanylacetate
CID 70658906
2-anilinoethyl 2-[acetyl(methyl)amino]acetate
CID 70658920
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
2-(2-anilinoethoxy)ethyl acetate
CID 102065081
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 163743019
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
CID 123909137
2-[2-(2-anilinoethoxy)ethoxy]acetic acid
CID 101429259
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
2-anilinoethyl N-ethyl-N-propylcarbamate
CID 70360533
2-anilinoacetic acid;hydrazine
CID 67393863

Frequently Asked Questions

What is the IUPAC name of bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride?
The IUPAC name of bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride (CID 90411271) is bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride.
What is the SMILES notation for bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride?
The canonical SMILES for bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride is Cl.O=C(/C=C/C(=O)OCCNc1ccccc1)OCCNc1ccccc1.
What is the InChIKey of bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride?
The InChIKey is LAFUNXYKVYYDQP-CALJPSDSSA-N. The full InChI is InChI=1S/C20H22N2O4.ClH/c23-19(25-15-13-21-17-7-3-1-4-8-17)11-12-20(24)26-16-14-22-18-9-5-2-6-10-18;/h1-12,21-22H,13-16H2;1H/b12-11+;.
What are the key properties of bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride?
bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride is sourced from PubChem (CID 90411271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).