[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

C20H21N3O7 — CID 7603827

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21N3O7/c1-13(24)14-3-5-15(6-4-14)22-19(25)12-30-20(26)17-11-16(23(27)28)7-8-18(17)21-9-10-29-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyJNULEEYIJJCKGX-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.65
Rot. Bonds10

About [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 7603827) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID7603827
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H21N3O7/c1-13(24)14-3-5-15(6-4-14)22-19(25)12-30-20(26)17-11-16(23(27)28)7-8-18(17)21-9-10-29-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyJNULEEYIJJCKGX-UHFFFAOYSA-N
XLogP2.65
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501079
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194
methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
CID 52687742
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 7603827) is [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is JNULEEYIJJCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-13(24)14-3-5-15(6-4-14)22-19(25)12-30-20(26)17-11-16(23(27)28)7-8-18(17)21-9-10-29-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7603827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).