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

C19H22N2O2 — CID 23964120

IUPAC4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
SMILESCc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H22N2O2/c1-15-4-2-3-5-18(15)21-12-10-20(11-13-21)14-16-6-8-17(9-7-16)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyAEGOMVHTMZGDQD-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.02
Rot. Bonds4

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

4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 23964120) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID23964120
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
SMILESCc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H22N2O2/c1-15-4-2-3-5-18(15)21-12-10-20(11-13-21)14-16-6-8-17(9-7-16)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyAEGOMVHTMZGDQD-UHFFFAOYSA-N
XLogP3.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
1-(2-methylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 1376375
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(4-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 51363182
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]benzamide
CID 25329756
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-(2-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]piperazine
CID 17496707

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid (CID 23964120) is 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid is Cc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is AEGOMVHTMZGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15-4-2-3-5-18(15)21-12-10-20(11-13-21)14-16-6-8-17(9-7-16)19(22)23/h2-9H,10-14H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid?
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 310.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 23964120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).