[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate

C20H23N3O5 — CID 46818647

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-3-7-14(2)21-19(24)13-28-20(25)15-10-11-17(18(12-15)23(26)27)22-16-8-5-4-6-9-16/h4-6,8-12,14,22H,3,7,13H2,1-2H3,(H,21,24)
InChIKeyWPHWJOGBKNYUMM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.80
Rot. Bonds9

About [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate (PubChem CID 46818647) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
PubChem CID46818647
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-3-7-14(2)21-19(24)13-28-20(25)15-10-11-17(18(12-15)23(26)27)22-16-8-5-4-6-9-16/h4-6,8-12,14,22H,3,7,13H2,1-2H3,(H,21,24)
InChIKeyWPHWJOGBKNYUMM-UHFFFAOYSA-N
XLogP3.80
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.80
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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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390015
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
4-anilino-3-nitrobenzoic acid
CID 3824366
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate (CID 46818647) is [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate is CCCC(C)NC(=O)COC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate?
The InChIKey is WPHWJOGBKNYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-7-14(2)21-19(24)13-28-20(25)15-10-11-17(18(12-15)23(26)27)22-16-8-5-4-6-9-16/h4-6,8-12,14,22H,3,7,13H2,1-2H3,(H,21,24).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate is sourced from PubChem (CID 46818647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).