1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H21BrN2O3 — CID 122102886

IUPAC1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)c(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1Br
InChIInChI=1S/C16H21BrN2O3/c1-9-4-12(15(20)21)8-19(7-9)16(22)18-14-6-13(17)10(2)5-11(14)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyODDPHCKUCLYOHU-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.64
Rot. Bonds2

About 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102886) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102886
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)c(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1Br
InChIInChI=1S/C16H21BrN2O3/c1-9-4-12(15(20)21)8-19(7-9)16(22)18-14-6-13(17)10(2)5-11(14)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyODDPHCKUCLYOHU-UHFFFAOYSA-N
XLogP3.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethyl-4-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 166238376
1-[(4-bromo-2-fluoro-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103007
1-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102538
5-methyl-1-[(2-methyl-5-morpholin-4-ylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122103044
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103164
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
5-methyl-1-[(2-methyl-5-pyridin-3-ylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122103026
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102886) is 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(C)c(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ODDPHCKUCLYOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-9-4-12(15(20)21)8-19(7-9)16(22)18-14-6-13(17)10(2)5-11(14)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dimethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).