2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid

C16H24N2O2 — CID 117442861

IUPAC2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2cccc(CC(C)(C)C(=O)O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,15(19)20)12-13-5-4-6-14(11-13)18-9-7-17(3)8-10-18/h4-6,11H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyZMZATRXDXSHJOR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.09
Rot. Bonds4

About 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid

2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117442861) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
PubChem CID117442861
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2cccc(CC(C)(C)C(=O)O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,15(19)20)12-13-5-4-6-14(11-13)18-9-7-17(3)8-10-18/h4-6,11H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyZMZATRXDXSHJOR-UHFFFAOYSA-N
XLogP2.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
CID 174744546
1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]cyclopropan-1-ol
CID 117368545
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
CID 68945856
3-[3-(5-cyclopropylpyrazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117457932
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
1-[3-[(2,6-dichlorophenyl)methyl]phenyl]-4-methylpiperazine
CID 174744693
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 174753723
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid (CID 117442861) is 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid is CN1CCN(c2cccc(CC(C)(C)C(=O)O)c2)CC1.
What is the InChIKey of 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is ZMZATRXDXSHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,15(19)20)12-13-5-4-6-14(11-13)18-9-7-17(3)8-10-18/h4-6,11H,7-10,12H2,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117442861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).