[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate

C20H21N3O6 — CID 7257245

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-12(2)22-18(24)11-29-20(26)15-7-5-4-6-14(15)19(25)13-8-9-16(21-3)17(10-13)23(27)28/h4-10,12,21H,11H2,1-3H3,(H,22,24)
InChIKeyMRIXBIHPBFEKIP-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.55
Rot. Bonds8

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate (PubChem CID 7257245) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
PubChem CID7257245
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-12(2)22-18(24)11-29-20(26)15-7-5-4-6-14(15)19(25)13-8-9-16(21-3)17(10-13)23(27)28/h4-10,12,21H,11H2,1-3H3,(H,22,24)
InChIKeyMRIXBIHPBFEKIP-UHFFFAOYSA-N
XLogP2.55
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.55
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-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 42983727
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 16958633
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate (CID 7257245) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate is CNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The InChIKey is MRIXBIHPBFEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(2)22-18(24)11-29-20(26)15-7-5-4-6-14(15)19(25)13-8-9-16(21-3)17(10-13)23(27)28/h4-10,12,21H,11H2,1-3H3,(H,22,24).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate has a molecular weight of 399.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate is sourced from PubChem (CID 7257245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).