1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

C21H30N2O3 — CID 122121783

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CC(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-16-11-19(21(25)26)14-22(13-16)15-20(24)23-9-7-18(8-10-23)12-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,25,26)
InChIKeySXKLHZLCZOLOQE-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.51
Rot. Bonds5

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121783) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121783
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CC(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-16-11-19(21(25)26)14-22(13-16)15-20(24)23-9-7-18(8-10-23)12-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,25,26)
InChIKeySXKLHZLCZOLOQE-UHFFFAOYSA-N
XLogP2.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121188
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596
1-(4-benzylpiperidin-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8004165
1-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 51284859
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (CID 122121783) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(CC(=O)N2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SXKLHZLCZOLOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-11-19(21(25)26)14-22(13-16)15-20(24)23-9-7-18(8-10-23)12-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,25,26).
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).