[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C19H20N4O6 — CID 7262057

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O6/c1-12(24)20-14-5-7-15(8-6-14)21-18(25)11-29-19(26)13-4-9-16(22(2)3)17(10-13)23(27)28/h4-10H,11H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyLYTWONUMJMXXBW-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.41
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7262057) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7262057
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O6/c1-12(24)20-14-5-7-15(8-6-14)21-18(25)11-29-19(26)13-4-9-16(22(2)3)17(10-13)23(27)28/h4-10H,11H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyLYTWONUMJMXXBW-UHFFFAOYSA-N
XLogP2.41
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.41
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

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261686
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 41280060
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7262057) is [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is LYTWONUMJMXXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-12(24)20-14-5-7-15(8-6-14)21-18(25)11-29-19(26)13-4-9-16(22(2)3)17(10-13)23(27)28/h4-10H,11H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 400.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).