1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid

C17H21BrN2O4 — CID 119236165

IUPAC1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21BrN2O4/c1-11-3-4-13(18)9-14(11)16(22)19(2)10-15(21)20-7-5-12(6-8-20)17(23)24/h3-4,9,12H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyRUTSRFKMKYLZAM-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236165) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236165
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21BrN2O4/c1-11-3-4-13(18)9-14(11)16(22)19(2)10-15(21)20-7-5-12(6-8-20)17(23)24/h3-4,9,12H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyRUTSRFKMKYLZAM-UHFFFAOYSA-N
XLogP2.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525575
4-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61019216
1-[2-[methyl-(5-methyl-1-benzofuran-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236286
4-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454674
N-(2-amino-2-oxoethyl)-5-bromo-N,2-dimethylbenzamide
CID 65307029
1-[2-(N,2-dimethylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657444
1-[2-[(2-anilinobenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236397
1-[2-[methyl-(2-propan-2-yloxybenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236371
1-(5-bromo-2-methylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 65309546
1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 43354178
1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236330

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid (CID 119236165) is 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid is Cc1ccc(Br)cc1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is RUTSRFKMKYLZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-11-3-4-13(18)9-14(11)16(22)19(2)10-15(21)20-7-5-12(6-8-20)17(23)24/h3-4,9,12H,5-8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-2-methylbenzoyl)-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).