ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate

C21H24N2O4 — CID 108954393

IUPACethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-27-21(26)16-7-11-18(12-8-16)23-20(25)13-19(24)22-17-9-5-15(6-10-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyDBGQAHKBKSTJEB-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.95
Rot. Bonds7

About ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate

ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate (PubChem CID 108954393) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
PubChem CID108954393
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-27-21(26)16-7-11-18(12-8-16)23-20(25)13-19(24)22-17-9-5-15(6-10-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyDBGQAHKBKSTJEB-UHFFFAOYSA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[3-oxo-3-(2-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954315
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7128264
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate (CID 108954393) is ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate?
The InChIKey is DBGQAHKBKSTJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-21(26)16-7-11-18(12-8-16)23-20(25)13-19(24)22-17-9-5-15(6-10-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate?
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 108954393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).