2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid

C22H26N2O5 — CID 166267199

IUPAC2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid
SMILESCc1cccc(Oc2ccc(NC(=O)CN3CCC(OCC(=O)O)CC3)cc2)c1
InChIInChI=1S/C22H26N2O5/c1-16-3-2-4-20(13-16)29-19-7-5-17(6-8-19)23-21(25)14-24-11-9-18(10-12-24)28-15-22(26)27/h2-8,13,18H,9-12,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyKMQFQSLLADBKPD-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.29
Rot. Bonds8

About 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid

2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid (PubChem CID 166267199) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid
PubChem CID166267199
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid
SMILESCc1cccc(Oc2ccc(NC(=O)CN3CCC(OCC(=O)O)CC3)cc2)c1
InChIInChI=1S/C22H26N2O5/c1-16-3-2-4-20(13-16)29-19-7-5-17(6-8-19)23-21(25)14-24-11-9-18(10-12-24)28-15-22(26)27/h2-8,13,18H,9-12,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyKMQFQSLLADBKPD-UHFFFAOYSA-N
XLogP3.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 37178939
N-[4-(3-methylphenoxy)phenyl]-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 42897369
N-[4-(3-methylphenoxy)phenyl]-2-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]acetamide
CID 100623739
1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 16909376
2-(4-ethoxypiperidin-1-yl)-N-phenylacetamide
CID 47358518
1-[2-oxo-2-(3-phenoxyanilino)ethyl]piperidine-4-carboxylic acid
CID 119907077
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(3-methylphenoxy)butanamide
CID 16589823
3-cyclopentyl-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 2446291
3-hydroxy-N-[4-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
CID 75502896
2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
2-(4-ethylpiperazin-1-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 31477023
2-(2,5-dimethylpiperazin-1-yl)-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 167910052

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid (CID 166267199) is 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid is Cc1cccc(Oc2ccc(NC(=O)CN3CCC(OCC(=O)O)CC3)cc2)c1.
What is the InChIKey of 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is KMQFQSLLADBKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16-3-2-4-20(13-16)29-19-7-5-17(6-8-19)23-21(25)14-24-11-9-18(10-12-24)28-15-22(26)27/h2-8,13,18H,9-12,14-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 398.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(3-methylphenoxy)anilino]-2-oxoethyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 166267199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).