1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid

C15H19BrN2O3 — CID 103231678

IUPAC1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(NCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10-2-3-13(12(16)8-10)17-9-14(19)18-6-4-11(5-7-18)15(20)21/h2-3,8,11,17H,4-7,9H2,1H3,(H,20,21)
InChIKeyICIVBGGDWWOOHM-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.49
Rot. Bonds4

About 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid

1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid (PubChem CID 103231678) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid
PubChem CID103231678
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(NCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10-2-3-13(12(16)8-10)17-9-14(19)18-6-4-11(5-7-18)15(20)21/h2-3,8,11,17H,4-7,9H2,1H3,(H,20,21)
InChIKeyICIVBGGDWWOOHM-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid
CID 107636652
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
1-[2-(3-fluoro-5-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103255963
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 33163163
ethyl 1-[2-(2,5-dimethylanilino)acetyl]piperidine-4-carboxylate
CID 54812742
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
N-(2-bromo-4-methylphenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113008292
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
2-(2-bromo-4-chloroanilino)-1-piperidin-1-ylethanone
CID 80979229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid (CID 103231678) is 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid is Cc1ccc(NCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid?
The InChIKey is ICIVBGGDWWOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-2-3-13(12(16)8-10)17-9-14(19)18-6-4-11(5-7-18)15(20)21/h2-3,8,11,17H,4-7,9H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid?
1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 103231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).