(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid

C21H26N2O5 — CID 97200415

IUPAC(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(21(24)25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14,19H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyHPEQVCXWTJBYHS-IBGZPJMESA-N
MW386.45 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid

(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid (PubChem CID 97200415) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
PubChem CID97200415
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(21(24)25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14,19H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyHPEQVCXWTJBYHS-IBGZPJMESA-N
XLogP2.66
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2549166
2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 167743043
5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144931
2-(4-phenylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2653964
3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 16746429
N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829736
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590
2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 46996116
oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
CID 90484045
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid (CID 97200415) is (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid is COc1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid?
The InChIKey is HPEQVCXWTJBYHS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(21(24)25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14,19H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid?
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid has a molecular weight of 386.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 97200415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).