[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate

C19H21N3O5 — CID 4779762

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-3-20-16-10-9-15(11-17(16)22(25)26)19(24)27-12-18(23)21-13(2)14-7-5-4-6-8-14/h4-11,13,20H,3,12H2,1-2H3,(H,21,23)
InChIKeyYVGFHSLWDZWEBE-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.06
Rot. Bonds8

About [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 4779762) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID4779762
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-3-20-16-10-9-15(11-17(16)22(25)26)19(24)27-12-18(23)21-13(2)14-7-5-4-6-8-14/h4-11,13,20H,3,12H2,1-2H3,(H,21,23)
InChIKeyYVGFHSLWDZWEBE-UHFFFAOYSA-N
XLogP3.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate (CID 4779762) is [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is YVGFHSLWDZWEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-20-16-10-9-15(11-17(16)22(25)26)19(24)27-12-18(23)21-13(2)14-7-5-4-6-8-14/h4-11,13,20H,3,12H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 4779762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).