tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate

C20H22N4O4 — CID 11794274

IUPACtert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1-n1cc(-c2ccco2)nc1N
InChIInChI=1S/C20H22N4O4/c1-12(25)22-14-8-7-13(18(26)28-20(2,3)4)10-16(14)24-11-15(23-19(24)21)17-6-5-9-27-17/h5-11H,1-4H3,(H2,21,23)(H,22,25)
InChIKeyICMRAOBRPUODFS-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate

tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate (PubChem CID 11794274) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate
PubChem CID11794274
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nametert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1-n1cc(-c2ccco2)nc1N
InChIInChI=1S/C20H22N4O4/c1-12(25)22-14-8-7-13(18(26)28-20(2,3)4)10-16(14)24-11-15(23-19(24)21)17-6-5-9-27-17/h5-11H,1-4H3,(H2,21,23)(H,22,25)
InChIKeyICMRAOBRPUODFS-UHFFFAOYSA-N
XLogP3.63
TPSA112.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate
CID 10694254
4-acetamido-3-[2-amino-4-(1-benzofuran-3-yl)imidazol-1-yl]benzoic acid
CID 10809515
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate
CID 10588382
tert-butyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 116687175
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23915588
[2-(2-methoxyanilino)-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23915622
1-[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 757187
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35732647
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate?
The IUPAC name of tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate (CID 11794274) is tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate.
What is the SMILES notation for tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate?
The canonical SMILES for tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate is CC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1-n1cc(-c2ccco2)nc1N.
What is the InChIKey of tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate?
The InChIKey is ICMRAOBRPUODFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12(25)22-14-8-7-13(18(26)28-20(2,3)4)10-16(14)24-11-15(23-19(24)21)17-6-5-9-27-17/h5-11H,1-4H3,(H2,21,23)(H,22,25).
What are the key properties of tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate?
tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate is sourced from PubChem (CID 11794274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).