[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate

C20H21N3O7 — CID 7261632

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7/c1-21-16-8-7-13(11-17(16)23(27)28)19(25)14-5-3-4-6-15(14)20(26)30-12-18(24)22-9-10-29-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyCMENGAYQGUSLEM-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.79
Rot. Bonds10

About [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate (PubChem CID 7261632) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
PubChem CID7261632
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7/c1-21-16-8-7-13(11-17(16)23(27)28)19(25)14-5-3-4-6-15(14)20(26)30-12-18(24)22-9-10-29-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyCMENGAYQGUSLEM-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7257245
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262499
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 16958633
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate (CID 7261632) is [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate is CNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCOC)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The InChIKey is CMENGAYQGUSLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-21-16-8-7-13(11-17(16)23(27)28)19(25)14-5-3-4-6-15(14)20(26)30-12-18(24)22-9-10-29-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate has a molecular weight of 415.40 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate is sourced from PubChem (CID 7261632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).