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

C15H22N2O2 — CID 117410747

IUPAC2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCC(Cc1cccc(N2CCN(C)CC2)c1)C(=O)O
InChIInChI=1S/C15H22N2O2/c1-12(15(18)19)10-13-4-3-5-14(11-13)17-8-6-16(2)7-9-17/h3-5,11-12H,6-10H2,1-2H3,(H,18,19)
InChIKeyIKBPVNKIOPBQDG-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.70
Rot. Bonds4

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

2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117410747) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
PubChem CID117410747
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCC(Cc1cccc(N2CCN(C)CC2)c1)C(=O)O
InChIInChI=1S/C15H22N2O2/c1-12(15(18)19)10-13-4-3-5-14(11-13)17-8-6-16(2)7-9-17/h3-5,11-12H,6-10H2,1-2H3,(H,18,19)
InChIKeyIKBPVNKIOPBQDG-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]cyclopropan-1-ol
CID 117368545
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117469350
2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
CID 68945856
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid (CID 117410747) is 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid is CC(Cc1cccc(N2CCN(C)CC2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is IKBPVNKIOPBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(15(18)19)10-13-4-3-5-14(11-13)17-8-6-16(2)7-9-17/h3-5,11-12H,6-10H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117410747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).