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

C21H31N3O3 — CID 122122513

IUPAC1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC2CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C21H31N3O3/c1-16-11-18(20(25)26)15-24(13-16)21(27)22-12-19-9-5-6-10-23(19)14-17-7-3-2-4-8-17/h2-4,7-8,16,18-19H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyDGHMNQDPIRMTFK-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.79
Rot. Bonds5

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

1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122513) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122513
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC2CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C21H31N3O3/c1-16-11-18(20(25)26)15-24(13-16)21(27)22-12-19-9-5-6-10-23(19)14-17-7-3-2-4-8-17/h2-4,7-8,16,18-19H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyDGHMNQDPIRMTFK-UHFFFAOYSA-N
XLogP2.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
N-[(1-benzylpyrrolidin-2-yl)methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 136516685
1-[2-(2-ethylpiperidin-1-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122853
5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122122348
5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 122123427
5-methyl-1-[3-(2-phenylmethoxyethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122123416
1-[(1-benzylpiperidin-2-yl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505393
5-methyl-1-[(4-methylcyclohexyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122424
5-methyl-1-[(2-methyl-1,3-dihydroinden-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123345
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
1-[(2-cyclopentyloxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122322

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122513) is 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCC2CCCCN2Cc2ccccc2)C1.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DGHMNQDPIRMTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-11-18(20(25)26)15-24(13-16)21(27)22-12-19-9-5-6-10-23(19)14-17-7-3-2-4-8-17/h2-4,7-8,16,18-19H,5-6,9-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpiperidin-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).