3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid

C20H30N2O4 — CID 122101119

IUPAC3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESCc1cccc(C)c1OCCNC(=O)CN1CCCC(CCC(=O)O)C1
InChIInChI=1S/C20H30N2O4/c1-15-5-3-6-16(2)20(15)26-12-10-21-18(23)14-22-11-4-7-17(13-22)8-9-19(24)25/h3,5-6,17H,4,7-14H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyUTMJGBUEQPXGRG-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.38
Rot. Bonds9

About 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid

3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid (PubChem CID 122101119) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid
PubChem CID122101119
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESCc1cccc(C)c1OCCNC(=O)CN1CCCC(CCC(=O)O)C1
InChIInChI=1S/C20H30N2O4/c1-15-5-3-6-16(2)20(15)26-12-10-21-18(23)14-22-11-4-7-17(13-22)8-9-19(24)25/h3,5-6,17H,4,7-14H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyUTMJGBUEQPXGRG-UHFFFAOYSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110897538
3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101339
3-[1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101268
(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
CID 128987186
2-(3-aminopiperidin-1-yl)-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119910163
3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101341
2-[3-(hydroxymethyl)piperidin-1-yl]-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 111750150
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 87015098
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080
3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101136
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 129367244

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid (CID 122101119) is 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid is Cc1cccc(C)c1OCCNC(=O)CN1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The InChIKey is UTMJGBUEQPXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-15-5-3-6-16(2)20(15)26-12-10-21-18(23)14-22-11-4-7-17(13-22)8-9-19(24)25/h3,5-6,17H,4,7-14H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).