3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid

C20H25N3O2 — CID 122029617

IUPAC3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
SMILESCCN1CCN(c2ccccc2NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H25N3O2/c1-2-22-10-12-23(13-11-22)19-9-4-3-8-18(19)21-15-16-6-5-7-17(14-16)20(24)25/h3-9,14,21H,2,10-13,15H2,1H3,(H,24,25)
InChIKeyTWRBTOJKKCEUSU-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.14
Rot. Bonds6

About 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid

3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid (PubChem CID 122029617) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
PubChem CID122029617
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
SMILESCCN1CCN(c2ccccc2NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H25N3O2/c1-2-22-10-12-23(13-11-22)19-9-4-3-8-18(19)21-15-16-6-5-7-17(14-16)20(24)25/h3-9,14,21H,2,10-13,15H2,1H3,(H,24,25)
InChIKeyTWRBTOJKKCEUSU-UHFFFAOYSA-N
XLogP3.14
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55701972
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 18190160
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174548750
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
3-[(dimethylamino)methyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 57327086

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid (CID 122029617) is 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid is CCN1CCN(c2ccccc2NCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid?
The InChIKey is TWRBTOJKKCEUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-22-10-12-23(13-11-22)19-9-4-3-8-18(19)21-15-16-6-5-7-17(14-16)20(24)25/h3-9,14,21H,2,10-13,15H2,1H3,(H,24,25).
What are the key properties of 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid?
3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).