3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid

C16H24N2O2 — CID 117442851

IUPAC3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
SMILESCN1CCN(c2cccc(C(C)(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,12-15(19)20)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)
InChIKeyPRFQIXYHYLGHRP-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.19
Rot. Bonds4

About 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid

3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid (PubChem CID 117442851) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
PubChem CID117442851
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
SMILESCN1CCN(c2cccc(C(C)(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,12-15(19)20)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)
InChIKeyPRFQIXYHYLGHRP-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
CID 118565768
3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
CID 174744546
amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 174753723
3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid
CID 82490705
1-tert-butyl-4-(3-tert-butylphenyl)piperazine
CID 66600668
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
CID 69161819
3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid (CID 117442851) is 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid is CN1CCN(c2cccc(C(C)(C)CC(=O)O)c2)CC1.
What is the InChIKey of 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is PRFQIXYHYLGHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,12-15(19)20)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 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid?
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117442851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).