3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

C21H26N2O3 — CID 133241529

IUPAC3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCCOc1ccccc1CC(C(=O)O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c1-2-26-20-11-7-6-8-17(20)16-19(21(24)25)23-14-12-22(13-15-23)18-9-4-3-5-10-18/h3-11,19H,2,12-16H2,1H3,(H,24,25)
InChIKeyRURXDNGNGWOWFW-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.90
Rot. Bonds7

About 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (PubChem CID 133241529) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
PubChem CID133241529
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCCOc1ccccc1CC(C(=O)O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c1-2-26-20-11-7-6-8-17(20)16-19(21(24)25)23-14-12-22(13-15-23)18-9-4-3-5-10-18/h3-11,19H,2,12-16H2,1H3,(H,24,25)
InChIKeyRURXDNGNGWOWFW-UHFFFAOYSA-N
XLogP2.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
CID 100543964
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241491
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
2-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanamine
CID 70230492
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
CID 43906551

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (CID 133241529) is 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is CCOc1ccccc1CC(C(=O)O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The InChIKey is RURXDNGNGWOWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-26-20-11-7-6-8-17(20)16-19(21(24)25)23-14-12-22(13-15-23)18-9-4-3-5-10-18/h3-11,19H,2,12-16H2,1H3,(H,24,25).
What are the key properties of 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 133241529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).