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

C17H26N2O2 — CID 117469358

IUPAC2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
SMILESCN1CCN(Cc2ccccc2CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-17(2,16(20)21)12-14-6-4-5-7-15(14)13-19-10-8-18(3)9-11-19/h4-7H,8-13H2,1-3H3,(H,20,21)
InChIKeyCRRULYNRZSQWTR-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.09
Rot. Bonds5

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

2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid (PubChem CID 117469358) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
PubChem CID117469358
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
SMILESCN1CCN(Cc2ccccc2CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-17(2,16(20)21)12-14-6-4-5-7-15(14)13-19-10-8-18(3)9-11-19/h4-7H,8-13H2,1-3H3,(H,20,21)
InChIKeyCRRULYNRZSQWTR-UHFFFAOYSA-N
XLogP2.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
CID 117368540
2-methyl-3-(4-methylpiperazin-1-yl)-2-phenylpropanoic acid
CID 62270100
3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117444735
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-2-amine
CID 117372131
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
CID 117370249

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid (CID 117469358) is 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid is CN1CCN(Cc2ccccc2CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is CRRULYNRZSQWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,16(20)21)12-14-6-4-5-7-15(14)13-19-10-8-18(3)9-11-19/h4-7H,8-13H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 117469358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).