(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

C21H26N2O4 — CID 100553590

IUPAC(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCOc1ccc(OC)c(C[C@H](C(=O)O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O4/c1-26-18-8-9-20(27-2)16(14-18)15-19(21(24)25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyYEKVFUKOMADDAQ-LJQANCHMSA-N
MW370.45 g/mol
LogP2.52
Rot. Bonds7

About (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid

(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (PubChem CID 100553590) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
PubChem CID100553590
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
SMILESCOc1ccc(OC)c(C[C@H](C(=O)O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O4/c1-26-18-8-9-20(27-2)16(14-18)15-19(21(24)25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyYEKVFUKOMADDAQ-LJQANCHMSA-N
XLogP2.52
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250
3-(2-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241529
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100553628
2-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanamine
CID 70230492
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
3-(3-methoxyphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82087126
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
(2R)-N-[(2-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461984

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid (CID 100553590) is (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is COc1ccc(OC)c(C[C@H](C(=O)O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
The InChIKey is YEKVFUKOMADDAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-18-8-9-20(27-2)16(14-18)15-19(21(24)25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid?
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 100553590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).