2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid

C20H22BrNO2 — CID 140984847

IUPAC2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C20H22BrNO2/c1-14-2-7-18(20(23)24)19(12-14)16-8-10-22(11-9-16)13-15-3-5-17(21)6-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,23,24)
InChIKeyXNVJNSOHNGOKQS-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.84
Rot. Bonds4

About 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid

2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid (PubChem CID 140984847) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid
PubChem CID140984847
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C20H22BrNO2/c1-14-2-7-18(20(23)24)19(12-14)16-8-10-22(11-9-16)13-15-3-5-17(21)6-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,23,24)
InChIKeyXNVJNSOHNGOKQS-UHFFFAOYSA-N
XLogP4.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid (CID 140984847) is 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C2CCN(Cc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid?
The InChIKey is XNVJNSOHNGOKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-14-2-7-18(20(23)24)19(12-14)16-8-10-22(11-9-16)13-15-3-5-17(21)6-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,23,24).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid?
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid has a molecular weight of 388.31 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 140984847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).