4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid

C21H23BrN2O3 — CID 70588447

IUPAC4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Br)ccc1N1CCCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23BrN2O3/c1-14(15-5-7-16(8-6-15)21(26)27)23-20(25)18-13-17(22)9-10-19(18)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)(H,26,27)
InChIKeyATIRDBFAWMOVES-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.63
Rot. Bonds5

About 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid

4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid (PubChem CID 70588447) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid
PubChem CID70588447
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(Br)ccc1N1CCCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23BrN2O3/c1-14(15-5-7-16(8-6-15)21(26)27)23-20(25)18-13-17(22)9-10-19(18)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)(H,26,27)
InChIKeyATIRDBFAWMOVES-UHFFFAOYSA-N
XLogP4.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350
5-(2,2-dimethylpropanoylamino)-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302250
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3959596
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066129
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
5-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzamide
CID 107868933
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3965125
4-acetamido-N-[1-(4-fluorophenyl)ethyl]-2-piperidin-1-ylbenzamide
CID 53145950

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid (CID 70588447) is 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid is CC(NC(=O)c1cc(Br)ccc1N1CCCCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid?
The InChIKey is ATIRDBFAWMOVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-14(15-5-7-16(8-6-15)21(26)27)23-20(25)18-13-17(22)9-10-19(18)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid?
4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid has a molecular weight of 431.33 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 70588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).