[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate

C23H28N2O4 — CID 7840372

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C23H28N2O4/c1-18-6-5-7-21(16-18)28-15-12-23(27)29-17-22(26)24-19-8-10-20(11-9-19)25-13-3-2-4-14-25/h5-11,16H,2-4,12-15,17H2,1H3,(H,24,26)
InChIKeyUJXKNFDTPRRHQF-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.94
Rot. Bonds8

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate (PubChem CID 7840372) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate
PubChem CID7840372
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C23H28N2O4/c1-18-6-5-7-21(16-18)28-15-12-23(27)29-17-22(26)24-19-8-10-20(11-9-19)25-13-3-2-4-14-25/h5-11,16H,2-4,12-15,17H2,1H3,(H,24,26)
InChIKeyUJXKNFDTPRRHQF-UHFFFAOYSA-N
XLogP3.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.94
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

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
3-(3,4-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 55573308
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426
N-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-3-phenoxypropanamide
CID 110601077
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578282
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
CID 26747020
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
2-(3-methylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687320

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate (CID 7840372) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate?
The InChIKey is UJXKNFDTPRRHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-18-6-5-7-21(16-18)28-15-12-23(27)29-17-22(26)24-19-8-10-20(11-9-19)25-13-3-2-4-14-25/h5-11,16H,2-4,12-15,17H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate has a molecular weight of 396.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 7840372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).