3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid

C24H25BrN2O4 — CID 44581159

IUPAC3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
SMILESO=C1CCC(c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIInChI=1S/C24H25BrN2O4/c25-20-6-4-16(5-7-20)15-27-12-9-18(10-13-27)24(11-8-21(28)26-23(24)31)19-3-1-2-17(14-19)22(29)30/h1-7,14,18H,8-13,15H2,(H,29,30)(H,26,28,31)
InChIKeyGQMXJQWDXBFCHC-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.73
Rot. Bonds5

About 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid

3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid (PubChem CID 44581159) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
PubChem CID44581159
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
SMILESO=C1CCC(c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIInChI=1S/C24H25BrN2O4/c25-20-6-4-16(5-7-20)15-27-12-9-18(10-13-27)24(11-8-21(28)26-23(24)31)19-3-1-2-17(14-19)22(29)30/h1-7,14,18H,8-13,15H2,(H,29,30)(H,26,28,31)
InChIKeyGQMXJQWDXBFCHC-UHFFFAOYSA-N
XLogP3.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
CID 44581137
3-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzamide
CID 44581160
3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide
CID 44581161
3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-(3-hydroxypropyl)benzamide
CID 44581162
3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
CID 24775898
3-[3-(1-Benzylpiperidin-4-yl)-2,6-dioxopiperidin-3-yl]benzoic acid
CID 57557483
4-[3-(1-Benzylpiperidin-4-yl)-2,6-dioxopiperidin-3-yl]benzoic acid
CID 57557525
3-(2,6-Dioxo-3-piperidin-4-ylpiperidin-3-yl)benzoic acid
CID 57557569
4-((4-(((trans-2-(4-Bromophenyl)cyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid
CID 66571188
4-[[4-[[[2-(4-Bromophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 68385243
2-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid
CID 140984847
3-(4-Bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane
CID 143859832

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid (CID 44581159) is 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid is O=C1CCC(c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1.
What is the InChIKey of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The InChIKey is GQMXJQWDXBFCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c25-20-6-4-16(5-7-20)15-27-12-9-18(10-13-27)24(11-8-21(28)26-23(24)31)19-3-1-2-17(14-19)22(29)30/h1-7,14,18H,8-13,15H2,(H,29,30)(H,26,28,31).
What are the key properties of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid has a molecular weight of 485.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid is sourced from PubChem (CID 44581159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).