diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate

C28H30N4O6 — CID 139699708

IUPACdiethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(CC(=O)Nc2ccc(N)cc2)c(C(=O)OCC)cc1CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C28H30N4O6/c1-3-37-27(35)23-13-18(16-26(34)32-22-11-7-20(30)8-12-22)24(28(36)38-4-2)14-17(23)15-25(33)31-21-9-5-19(29)6-10-21/h5-14H,3-4,15-16,29-30H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyBRQVFPARFKJYQL-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.57
Rot. Bonds10

About diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate

diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate (PubChem CID 139699708) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate
PubChem CID139699708
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Namediethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(CC(=O)Nc2ccc(N)cc2)c(C(=O)OCC)cc1CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C28H30N4O6/c1-3-37-27(35)23-13-18(16-26(34)32-22-11-7-20(30)8-12-22)24(28(36)38-4-2)14-17(23)15-25(33)31-21-9-5-19(29)6-10-21/h5-14H,3-4,15-16,29-30H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyBRQVFPARFKJYQL-UHFFFAOYSA-N
XLogP3.57
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-anilino-2-oxoethyl)benzoate
CID 23621943
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162
ethyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 113098824
ethyl 4-aminobenzoate
CID 2337
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108500149
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-acetamido-2-aminobenzoate
CID 19006952
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate (CID 139699708) is diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(CC(=O)Nc2ccc(N)cc2)c(C(=O)OCC)cc1CC(=O)Nc1ccc(N)cc1.
What is the InChIKey of diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate?
The InChIKey is BRQVFPARFKJYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-3-37-27(35)23-13-18(16-26(34)32-22-11-7-20(30)8-12-22)24(28(36)38-4-2)14-17(23)15-25(33)31-21-9-5-19(29)6-10-21/h5-14H,3-4,15-16,29-30H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate?
diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate has a molecular weight of 518.57 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[2-(4-aminoanilino)-2-oxoethyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 139699708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).