4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid

C15H22N2O2 — CID 63609405

IUPAC4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCN1CCN(Cc2ccc(C(=O)O)cc2)CC1C
InChIInChI=1S/C15H22N2O2/c1-3-17-9-8-16(10-12(17)2)11-13-4-6-14(7-5-13)15(18)19/h4-7,12H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyDBUDRJWQOVTNHN-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.91
Rot. Bonds4

About 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid

4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 63609405) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID63609405
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCN1CCN(Cc2ccc(C(=O)O)cc2)CC1C
InChIInChI=1S/C15H22N2O2/c1-3-17-9-8-16(10-12(17)2)11-13-4-6-14(7-5-13)15(18)19/h4-7,12H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyDBUDRJWQOVTNHN-UHFFFAOYSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
CID 63635444
2-[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenyl]-N-methylethanamine
CID 105347697
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
[4-[[4-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]phenyl]methanol
CID 75517917
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
CID 63635021
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
CID 114500404
5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 63633712

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid (CID 63609405) is 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid is CCN1CCN(Cc2ccc(C(=O)O)cc2)CC1C.
What is the InChIKey of 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is DBUDRJWQOVTNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-17-9-8-16(10-12(17)2)11-13-4-6-14(7-5-13)15(18)19/h4-7,12H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid?
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 63609405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).