diethyl 1-benzylimidazole-4,5-dicarboxylate

C16H18N2O4 — CID 852453

IUPACdiethyl 1-benzylimidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1ncn(Cc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H18N2O4/c1-3-21-15(19)13-14(16(20)22-4-2)18(11-17-13)10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyBFJTWITVMMZWRP-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.28
Rot. Bonds6

About diethyl 1-benzylimidazole-4,5-dicarboxylate

diethyl 1-benzylimidazole-4,5-dicarboxylate (PubChem CID 852453) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is diethyl 1-benzylimidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzylimidazole-4,5-dicarboxylate
PubChem CID852453
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namediethyl 1-benzylimidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1ncn(Cc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H18N2O4/c1-3-21-15(19)13-14(16(20)22-4-2)18(11-17-13)10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyBFJTWITVMMZWRP-UHFFFAOYSA-N
XLogP2.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
CID 55086211
ethyl 3-benzyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]imidazole-4-carboxylate
CID 59517463
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
ethyl 4-(imidazo[4,5-b]pyridin-3-ylmethyl)benzoate
CID 14369782

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzylimidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-benzylimidazole-4,5-dicarboxylate (CID 852453) is diethyl 1-benzylimidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzylimidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzylimidazole-4,5-dicarboxylate is CCOC(=O)c1ncn(Cc2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-benzylimidazole-4,5-dicarboxylate?
The InChIKey is BFJTWITVMMZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-21-15(19)13-14(16(20)22-4-2)18(11-17-13)10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of diethyl 1-benzylimidazole-4,5-dicarboxylate?
diethyl 1-benzylimidazole-4,5-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzylimidazole-4,5-dicarboxylate is sourced from PubChem (CID 852453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).