ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate

C40H34Cl4N6O6 — CID 157086637

IUPACethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(Cc2ccccc2)c1N.CCOC(=O)c1ncn(Cc2ccccc2)c1N(C(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl4N3O4.C13H15N3O2/c1-2-38-27(37)23-24(33(15-32-23)14-16-6-4-3-5-7-16)34(25(35)19-10-8-17(28)12-21(19)30)26(36)20-11-9-18(29)13-22(20)31;1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-13,15H,2,14H2,1H3;3-7,9H,2,8,14H2,1H3
InChIKeyAEDXXFWILAOQCH-UHFFFAOYSA-N
MW836.56 g/mol
LogP8.90
Rot. Bonds11

About ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate

ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate (PubChem CID 157086637) has the molecular formula C40H34Cl4N6O6 and a molecular weight of 836.56 g/mol. Its IUPAC name is ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate
PubChem CID157086637
Molecular FormulaC40H34Cl4N6O6
Molecular Weight836.56 g/mol
Exact Mass834.13
IUPAC Nameethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(Cc2ccccc2)c1N.CCOC(=O)c1ncn(Cc2ccccc2)c1N(C(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl4N3O4.C13H15N3O2/c1-2-38-27(37)23-24(33(15-32-23)14-16-6-4-3-5-7-16)34(25(35)19-10-8-17(28)12-21(19)30)26(36)20-11-9-18(29)13-22(20)31;1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-13,15H,2,14H2,1H3;3-7,9H,2,8,14H2,1H3
InChIKeyAEDXXFWILAOQCH-UHFFFAOYSA-N
XLogP8.90
TPSA151.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.56
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
CID 55086211
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
ethyl 1-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)sulfonylamino]imidazole-4-carboxylate
CID 11496184
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535
ethyl 5-amino-1-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82874465
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate
CID 91451712
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate (CID 157086637) is ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate is CCOC(=O)c1ncn(Cc2ccccc2)c1N.CCOC(=O)c1ncn(Cc2ccccc2)c1N(C(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate?
The InChIKey is AEDXXFWILAOQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl4N3O4.C13H15N3O2/c1-2-38-27(37)23-24(33(15-32-23)14-16-6-4-3-5-7-16)34(25(35)19-10-8-17(28)12-21(19)30)26(36)20-11-9-18(29)13-22(20)31;1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-13,15H,2,14H2,1H3;3-7,9H,2,8,14H2,1H3.
What are the key properties of ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate?
ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate has a molecular weight of 836.56 g/mol, XLogP of 8.90, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate is sourced from PubChem (CID 157086637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).