4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid

C18H19BrN2O2 — CID 126662090

IUPAC4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CNCCN2c2ccccc2Br)cc1
InChIInChI=1S/C18H19BrN2O2/c19-16-3-1-2-4-17(16)21-10-9-20-12-15(21)11-13-5-7-14(8-6-13)18(22)23/h1-8,15,20H,9-12H2,(H,22,23)
InChIKeyOKLGEVVWFGRYOL-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.17
Rot. Bonds4

About 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid

4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid (PubChem CID 126662090) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid
PubChem CID126662090
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CNCCN2c2ccccc2Br)cc1
InChIInChI=1S/C18H19BrN2O2/c19-16-3-1-2-4-17(16)21-10-9-20-12-15(21)11-13-5-7-14(8-6-13)18(22)23/h1-8,15,20H,9-12H2,(H,22,23)
InChIKeyOKLGEVVWFGRYOL-UHFFFAOYSA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062
4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
CID 18440347
1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one
CID 174487424
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
1-(2-bromophenyl)-2-ethenylpiperazine
CID 11587059
5-(2-benzylpiperazin-1-yl)-1,2-oxazole
CID 59674908
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
(2-benzylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 82247957
(2-benzylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 76587190
2-amino-1-(2-benzylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 110480760
3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid
CID 84607535

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid (CID 126662090) is 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2CNCCN2c2ccccc2Br)cc1.
What is the InChIKey of 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid?
The InChIKey is OKLGEVVWFGRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-16-3-1-2-4-17(16)21-10-9-20-12-15(21)11-13-5-7-14(8-6-13)18(22)23/h1-8,15,20H,9-12H2,(H,22,23).
What are the key properties of 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid?
4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid has a molecular weight of 375.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 126662090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).