ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate

C16H24N2O3 — CID 141056523

IUPACethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate
SMILESCCOC(=O)[C@H](C)Nc1ccc(N2CCOCC2)cc1C
InChIInChI=1S/C16H24N2O3/c1-4-21-16(19)13(3)17-15-6-5-14(11-12(15)2)18-7-9-20-10-8-18/h5-6,11,13,17H,4,7-10H2,1-3H3/t13-/m0/s1
InChIKeyTWQUWIAGXSPFGZ-ZDUSSCGKSA-N
MW292.38 g/mol
LogP2.20
Rot. Bonds5

About ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate

ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate (PubChem CID 141056523) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate
PubChem CID141056523
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate
SMILESCCOC(=O)[C@H](C)Nc1ccc(N2CCOCC2)cc1C
InChIInChI=1S/C16H24N2O3/c1-4-21-16(19)13(3)17-15-6-5-14(11-12(15)2)18-7-9-20-10-8-18/h5-6,11,13,17H,4,7-10H2,1-3H3/t13-/m0/s1
InChIKeyTWQUWIAGXSPFGZ-ZDUSSCGKSA-N
XLogP2.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(aminomethyl)-4-morpholin-4-ylanilino]propanoate
CID 174467561
(2R)-2-(2-methyl-4-morpholin-4-ylanilino)-1-morpholin-4-ylpropan-1-one
CID 94114537
(2R)-2-(2-methyl-4-morpholin-4-ylanilino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 34499731
2-(2-methyl-4-morpholin-4-ylanilino)-N-(3-sulfamoylphenyl)propanamide
CID 55629768
(2R)-N-(2-chloro-3-pyridinyl)-2-(2-methyl-4-morpholin-4-ylanilino)propanamide
CID 94114535
2-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 142676470
1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 78896475
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
ethyl 2-amino-3-(2-fluoro-4-morpholin-4-ylphenyl)propanoate
CID 170885664
N-(2-methyl-4-morpholin-4-ylphenyl)thiophene-3-carboxamide
CID 39267225
methyl 2-amino-3-(2,6-dimethyl-4-morpholin-4-ylphenyl)propanoate
CID 170884277

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate?
The IUPAC name of ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate (CID 141056523) is ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate is CCOC(=O)[C@H](C)Nc1ccc(N2CCOCC2)cc1C.
What is the InChIKey of ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate?
The InChIKey is TWQUWIAGXSPFGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-21-16(19)13(3)17-15-6-5-14(11-12(15)2)18-7-9-20-10-8-18/h5-6,11,13,17H,4,7-10H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate?
ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate has a molecular weight of 292.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate is sourced from PubChem (CID 141056523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).