5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid

C20H21BrN2O3 — CID 50807368

IUPAC5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C20H21BrN2O3/c1-13-8-10-23(11-9-13)18-7-6-16(12-17(18)20(25)26)22-19(24)14-2-4-15(21)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,22,24)(H,25,26)
InChIKeySYGMRZAYQWLTFX-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.64
Rot. Bonds4

About 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid

5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 50807368) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID50807368
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C20H21BrN2O3/c1-13-8-10-23(11-9-13)18-7-6-16(12-17(18)20(25)26)22-19(24)14-2-4-15(21)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,22,24)(H,25,26)
InChIKeySYGMRZAYQWLTFX-UHFFFAOYSA-N
XLogP4.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid
CID 93070134
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
N-cyclopropyl-2-(4-methylpiperidin-1-yl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 4645895
5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110233
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
4-chloro-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 4018717
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid (CID 50807368) is 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is SYGMRZAYQWLTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13-8-10-23(11-9-13)18-7-6-16(12-17(18)20(25)26)22-19(24)14-2-4-15(21)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid?
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 417.30 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50807368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).