ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate

C17H20N4O6 — CID 166482678

IUPACethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])cn1C(C)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C17H20N4O6/c1-4-27-17(23)15-19-14(21(24)25)10-20(15)11(2)16(22)18-9-12-5-7-13(26-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)
InChIKeyLOXNZQXAKJRDCX-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.85
Rot. Bonds8

About ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate

ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate (PubChem CID 166482678) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate
PubChem CID166482678
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Nameethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])cn1C(C)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C17H20N4O6/c1-4-27-17(23)15-19-14(21(24)25)10-20(15)11(2)16(22)18-9-12-5-7-13(26-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)
InChIKeyLOXNZQXAKJRDCX-UHFFFAOYSA-N
XLogP1.85
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate (CID 166482678) is ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate is CCOC(=O)c1nc([N+](=O)[O-])cn1C(C)C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate?
The InChIKey is LOXNZQXAKJRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-4-27-17(23)15-19-14(21(24)25)10-20(15)11(2)16(22)18-9-12-5-7-13(26-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22).
What are the key properties of ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate?
ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-nitroimidazole-2-carboxylate is sourced from PubChem (CID 166482678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).