2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid

C15H22N2O2 — CID 105346018

IUPAC2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESCC1CN(Cc2ccc(CC(=O)O)cc2)CCN1C
InChIInChI=1S/C15H22N2O2/c1-12-10-17(8-7-16(12)2)11-14-5-3-13(4-6-14)9-15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19)
InChIKeyPSKJXXBEKUBSSM-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.45
Rot. Bonds4

About 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid

2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 105346018) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID105346018
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESCC1CN(Cc2ccc(CC(=O)O)cc2)CCN1C
InChIInChI=1S/C15H22N2O2/c1-12-10-17(8-7-16(12)2)11-14-5-3-13(4-6-14)9-15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19)
InChIKeyPSKJXXBEKUBSSM-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82973086
2-[4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 105346215
2-[4-[(3,4-dimethylpiperazine-1-carbonyl)amino]phenyl]acetic acid
CID 63605276
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
CID 105346116
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 102959653
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
2-[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346064
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
2-[4-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]phenyl]acetic acid
CID 102933414
4-[(3,4-dimethylpiperazin-1-yl)methyl]-2-methylaniline
CID 63621224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid (CID 105346018) is 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid is CC1CN(Cc2ccc(CC(=O)O)cc2)CCN1C.
What is the InChIKey of 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is PSKJXXBEKUBSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-10-17(8-7-16(12)2)11-14-5-3-13(4-6-14)9-15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 262.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 105346018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).