3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

C21H26N2O2 — CID 133241457

IUPAC3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCc1cccc(C)c1CC(C(=O)O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-16-7-6-8-17(2)19(16)15-20(21(24)25)23-13-11-22(12-14-23)18-9-4-3-5-10-18/h3-10,20H,11-15H2,1-2H3,(H,24,25)
InChIKeyHNVOAJNXHAZLON-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.12
Rot. Bonds5

About 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (PubChem CID 133241457) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
PubChem CID133241457
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCc1cccc(C)c1CC(C(=O)O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-16-7-6-8-17(2)19(16)15-20(21(24)25)23-13-11-22(12-14-23)18-9-4-3-5-10-18/h3-10,20H,11-15H2,1-2H3,(H,24,25)
InChIKeyHNVOAJNXHAZLON-UHFFFAOYSA-N
XLogP3.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2,6-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100552037
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241491
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241529
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 103224480
2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 83736200
(2R)-2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 97018847
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (CID 133241457) is 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is Cc1cccc(C)c1CC(C(=O)O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The InChIKey is HNVOAJNXHAZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-7-6-8-17(2)19(16)15-20(21(24)25)23-13-11-22(12-14-23)18-9-4-3-5-10-18/h3-10,20H,11-15H2,1-2H3,(H,24,25).
What are the key properties of 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid has a molecular weight of 338.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 133241457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).