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

C19H22N2O3 — CID 698094

IUPAC4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H22N2O3/c1-24-18-5-3-2-4-17(18)21-12-10-20(11-13-21)14-15-6-8-16(9-7-15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyKPXOKVXKHGAASR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.72
Rot. Bonds5

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

4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 698094) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID698094
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H22N2O3/c1-24-18-5-3-2-4-17(18)21-12-10-20(11-13-21)14-15-6-8-16(9-7-15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyKPXOKVXKHGAASR-UHFFFAOYSA-N
XLogP2.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid (CID 698094) is 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid is COc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is KPXOKVXKHGAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-18-5-3-2-4-17(18)21-12-10-20(11-13-21)14-15-6-8-16(9-7-15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 698094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).