[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate

C19H19N3O7 — CID 46809191

IUPAC[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C(=O)NC(=O)NC)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O7/c1-3-28-15-10-9-13(11-14(15)22(26)27)18(24)29-16(12-7-5-4-6-8-12)17(23)21-19(25)20-2/h4-11,16H,3H2,1-2H3,(H2,20,21,23,25)
InChIKeyVJZFNXAJOCWVLF-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.35
Rot. Bonds7

About [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate

[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 46809191) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID46809191
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C(=O)NC(=O)NC)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O7/c1-3-28-15-10-9-13(11-14(15)22(26)27)18(24)29-16(12-7-5-4-6-8-12)17(23)21-19(25)20-2/h4-11,16H,3H2,1-2H3,(H2,20,21,23,25)
InChIKeyVJZFNXAJOCWVLF-UHFFFAOYSA-N
XLogP2.35
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 9390920
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619236
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4856725
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364406

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate (CID 46809191) is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OC(C(=O)NC(=O)NC)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is VJZFNXAJOCWVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-3-28-15-10-9-13(11-14(15)22(26)27)18(24)29-16(12-7-5-4-6-8-12)17(23)21-19(25)20-2/h4-11,16H,3H2,1-2H3,(H2,20,21,23,25).
What are the key properties of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 401.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 46809191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).