3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid

C22H34N2O3 — CID 122101339

IUPAC3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC(CCC(=O)O)C1
InChIInChI=1S/C22H34N2O3/c1-15(2)18-8-5-9-19(16(3)4)22(18)23-20(25)14-24-12-6-7-17(13-24)10-11-21(26)27/h5,8-9,15-17H,6-7,10-14H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyXVWKQLFPVCGVIB-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.45
Rot. Bonds8

About 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid

3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid (PubChem CID 122101339) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
PubChem CID122101339
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC(CCC(=O)O)C1
InChIInChI=1S/C22H34N2O3/c1-15(2)18-8-5-9-19(16(3)4)22(18)23-20(25)14-24-12-6-7-17(13-24)10-11-21(26)27/h5,8-9,15-17H,6-7,10-14H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyXVWKQLFPVCGVIB-UHFFFAOYSA-N
XLogP4.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682066
3-[1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101268
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
2-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 119919377
3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101341
2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 34425742
N-[2,6-di(propan-2-yl)phenyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 4797794
tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826127
3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101119
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 115647804
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid (CID 122101339) is 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid is CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
The InChIKey is XVWKQLFPVCGVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-15(2)18-8-5-9-19(16(3)4)22(18)23-20(25)14-24-12-6-7-17(13-24)10-11-21(26)27/h5,8-9,15-17H,6-7,10-14H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid has a molecular weight of 374.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).