[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate

C20H19N3O4 — CID 2437639

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C20H19N3O4/c21-13-15-1-3-16(4-2-15)20(25)27-14-19(24)22-17-5-7-18(8-6-17)23-9-11-26-12-10-23/h1-8H,9-12,14H2,(H,22,24)
InChIKeySSNLYZFIFOFYSC-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.19
Rot. Bonds5

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2437639) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2437639
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C20H19N3O4/c21-13-15-1-3-16(4-2-15)20(25)27-14-19(24)22-17-5-7-18(8-6-17)23-9-11-26-12-10-23/h1-8H,9-12,14H2,(H,22,24)
InChIKeySSNLYZFIFOFYSC-UHFFFAOYSA-N
XLogP2.19
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2336020
[2-(2-Cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2371113
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2417566
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
[2-(2,4-Difluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2437621
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095
4-Methyl-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 978518
Ethyl 4-{[4-(4-morpholinylmethyl)benzoyl]amino}benzoate
CID 1257531
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2355337

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate (CID 2437639) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is SSNLYZFIFOFYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c21-13-15-1-3-16(4-2-15)20(25)27-14-19(24)22-17-5-7-18(8-6-17)23-9-11-26-12-10-23/h1-8H,9-12,14H2,(H,22,24).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 365.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2437639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).