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

C22H23N5O5 — CID 10694254

IUPACtert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1-n1cc(-c2cccc([N+](=O)[O-])c2)nc1N
InChIInChI=1S/C22H23N5O5/c1-13(28)24-17-9-8-15(20(29)32-22(2,3)4)11-19(17)26-12-18(25-21(26)23)14-6-5-7-16(10-14)27(30)31/h5-12H,1-4H3,(H2,23,25)(H,24,28)
InChIKeyFDCLXYYWNGNOGM-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.94
Rot. Bonds5

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

tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate (PubChem CID 10694254) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate
PubChem CID10694254
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nametert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1-n1cc(-c2cccc([N+](=O)[O-])c2)nc1N
InChIInChI=1S/C22H23N5O5/c1-13(28)24-17-9-8-15(20(29)32-22(2,3)4)11-19(17)26-12-18(25-21(26)23)14-6-5-7-16(10-14)27(30)31/h5-12H,1-4H3,(H2,23,25)(H,24,28)
InChIKeyFDCLXYYWNGNOGM-UHFFFAOYSA-N
XLogP3.94
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-acetamido-3-[2-amino-4-(furan-2-yl)imidazol-1-yl]benzoate
CID 11794274
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
tert-butyl azulene-5-carboxylate
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N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
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4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953
N-[2-methoxy-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 2463959
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
N-(3-acetamidophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 27461405
4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
CID 23768461
N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide
CID 139230312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate?
The IUPAC name of tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate (CID 10694254) is tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate.
What is the SMILES notation for tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate?
The canonical SMILES for tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate is CC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1-n1cc(-c2cccc([N+](=O)[O-])c2)nc1N.
What is the InChIKey of tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate?
The InChIKey is FDCLXYYWNGNOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-13(28)24-17-9-8-15(20(29)32-22(2,3)4)11-19(17)26-12-18(25-21(26)23)14-6-5-7-16(10-14)27(30)31/h5-12H,1-4H3,(H2,23,25)(H,24,28).
What are the key properties of tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate?
tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate has a molecular weight of 437.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-3-[2-amino-4-(3-nitrophenyl)imidazol-1-yl]benzoate is sourced from PubChem (CID 10694254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).