3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid

C18H26N2O3 — CID 57141951

IUPAC3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC(=O)O)CC1C
InChIInChI=1S/C18H26N2O3/c1-3-17(21)20(15-7-5-4-6-8-15)16-9-11-19(13-14(16)2)12-10-18(22)23/h4-8,14,16H,3,9-13H2,1-2H3,(H,22,23)
InChIKeyKTNJNBHLJNRJRV-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.61
Rot. Bonds6

About 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid

3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid (PubChem CID 57141951) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid
PubChem CID57141951
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC(=O)O)CC1C
InChIInChI=1S/C18H26N2O3/c1-3-17(21)20(15-7-5-4-6-8-15)16-9-11-19(13-14(16)2)12-10-18(22)23/h4-8,14,16H,3,9-13H2,1-2H3,(H,22,23)
InChIKeyKTNJNBHLJNRJRV-UHFFFAOYSA-N
XLogP2.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate
CID 10002370
N-[(3S,4R)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
CID 101127413
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
CID 100943642
N-[(3S,4S)-1-(2-ethoxyethyl)-3-methylpiperidin-4-yl]-N-phenylbenzamide;hydrochloride
CID 24834370
N-[3-methyl-1-(1-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 23623859
N-[(3R,4S)-3-butyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 53344605
N-[3-acetyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide;N-phenyl-N-[1-(2-phenylethyl)-3-propanoylpiperidin-4-yl]propanamide
CID 157116198
3-(3-methyl-4-phenylpiperidin-1-yl)propanoic acid;hydrochloride
CID 119923167
methyl 1-[2-(N-methylanilino)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
CID 3074357
N-phenyl-N-[(3R,4R)-1-(2-phenylethyl)-3-prop-2-enylpiperidin-4-yl]propanamide
CID 121490834
N-[3-methyl-1-(1-thiophen-2-ylpropan-2-yl)piperidin-4-yl]-N-phenylpropanamide
CID 53316367
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid (CID 57141951) is 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid is CCC(=O)N(c1ccccc1)C1CCN(CCC(=O)O)CC1C.
What is the InChIKey of 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid?
The InChIKey is KTNJNBHLJNRJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-17(21)20(15-7-5-4-6-8-15)16-9-11-19(13-14(16)2)12-10-18(22)23/h4-8,14,16H,3,9-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid?
3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(N-propanoylanilino)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 57141951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).