ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate

C17H18ClNO3 — CID 134946729

IUPACethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-3-22-17(20)16(12-4-6-13(18)7-5-12)19-14-8-10-15(21-2)11-9-14/h4-11,16,19H,3H2,1-2H3/t16-/m0/s1
InChIKeyWIBNMRLBZRTVRB-INIZCTEOSA-N
MW319.79 g/mol
LogP4.06
Rot. Bonds6

About ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate

ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate (PubChem CID 134946729) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
PubChem CID134946729
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-3-22-17(20)16(12-4-6-13(18)7-5-12)19-14-8-10-15(21-2)11-9-14/h4-11,16,19H,3H2,1-2H3/t16-/m0/s1
InChIKeyWIBNMRLBZRTVRB-INIZCTEOSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
methyl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 24814480
2-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 81146886
(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
CID 175404533
ethyl 2-(4-chloroanilino)-3-oxopropanoate
CID 87962411
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone
CID 46178503
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate (CID 134946729) is ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate?
The InChIKey is WIBNMRLBZRTVRB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-3-22-17(20)16(12-4-6-13(18)7-5-12)19-14-8-10-15(21-2)11-9-14/h4-11,16,19H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate?
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate has a molecular weight of 319.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 134946729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).