ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate

C21H24N2O4 — CID 108501945

IUPACethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(C)CC
InChIInChI=1S/C21H24N2O4/c1-4-14(3)15-10-6-8-12-17(15)22-19(24)20(25)23-18-13-9-7-11-16(18)21(26)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyNTQQSFMQEDXJND-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.95
Rot. Bonds6

About ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate

ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108501945) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108501945
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(C)CC
InChIInChI=1S/C21H24N2O4/c1-4-14(3)15-10-6-8-12-17(15)22-19(24)20(25)23-18-13-9-7-11-16(18)21(26)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyNTQQSFMQEDXJND-UHFFFAOYSA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
ethyl 2-(2-butan-2-ylanilino)-2-oxoacetate
CID 3687050
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524500
N-(2-butan-2-ylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515395
ethyl 2-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501758
N'-(2-butan-2-ylphenyl)-N-(4-hydroxy-2-methylphenyl)oxamide
CID 108509668
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate (CID 108501945) is ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(C)CC.
What is the InChIKey of ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is NTQQSFMQEDXJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-14(3)15-10-6-8-12-17(15)22-19(24)20(25)23-18-13-9-7-11-16(18)21(26)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate?
ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108501945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).