ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate

C21H23N3O5 — CID 108500117

IUPACethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O5/c1-2-29-21(27)15-7-9-16(10-8-15)22-19(25)20(26)23-17-5-3-4-6-18(17)24-11-13-28-14-12-24/h3-10H,2,11-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyWBEBSSYYWVDCHU-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.28
Rot. Bonds5

About ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108500117) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108500117
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccccc2N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O5/c1-2-29-21(27)15-7-9-16(10-8-15)22-19(25)20(26)23-17-5-3-4-6-18(17)24-11-13-28-14-12-24/h3-10H,2,11-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyWBEBSSYYWVDCHU-UHFFFAOYSA-N
XLogP2.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(2-morpholin-4-ylanilino)acetyl]amino]benzoate
CID 109010194
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
N-(2-amino-4-methylphenyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108527553
N',N'-diethyl-N-(2-morpholin-4-ylphenyl)oxamide
CID 108526068
ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
N-(3-butoxypropyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108506578
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
3-amino-4-methyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 28723668
N-(2-bromo-4-methylphenyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108527541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate (CID 108500117) is ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccccc2N2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is WBEBSSYYWVDCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-29-21(27)15-7-9-16(10-8-15)22-19(25)20(26)23-17-5-3-4-6-18(17)24-11-13-28-14-12-24/h3-10H,2,11-14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108500117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).