methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate

C18H19NO4 — CID 28638067

IUPACmethyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
SMILESCOC(=O)CC(=O)Nc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C18H19NO4/c1-22-18(21)13-17(20)19-15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKeyVYUAWOZXRGCHGR-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.81
Rot. Bonds7

About methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate

methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate (PubChem CID 28638067) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
PubChem CID28638067
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
SMILESCOC(=O)CC(=O)Nc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C18H19NO4/c1-22-18(21)13-17(20)19-15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKeyVYUAWOZXRGCHGR-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyanilino)-N-[3-(2-phenylethoxy)phenyl]acetamide
CID 54817560
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
CID 17123549
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
N-[3-(2-methoxyethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 17169886
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenylethoxy)phenyl]acetamide
CID 54827361
N-[3-(2-phenylethoxy)phenyl]-2-piperidin-1-ylacetamide
CID 54813456
N-(3-chlorophenyl)-2-[3-(2-phenylethoxy)anilino]acetamide
CID 54828339
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?
The IUPAC name of methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate (CID 28638067) is methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate is COC(=O)CC(=O)Nc1cccc(OCCc2ccccc2)c1.
What is the InChIKey of methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?
The InChIKey is VYUAWOZXRGCHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-18(21)13-17(20)19-15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20).
What are the key properties of methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate has a molecular weight of 313.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate is sourced from PubChem (CID 28638067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).