2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid

C22H25ClN2O4 — CID 11640298

IUPAC2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C22H25ClN2O4/c1-16-13-24(9-10-25(16)21(26)11-17-5-3-2-4-6-17)14-18-12-19(23)7-8-20(18)29-15-22(27)28/h2-8,12,16H,9-11,13-15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGMFBGMFMMAVODH-INIZCTEOSA-N
MW416.91 g/mol
LogP3.08
Rot. Bonds7

About 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11640298) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11640298
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C22H25ClN2O4/c1-16-13-24(9-10-25(16)21(26)11-17-5-3-2-4-6-17)14-18-12-19(23)7-8-20(18)29-15-22(27)28/h2-8,12,16H,9-11,13-15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGMFBGMFMMAVODH-INIZCTEOSA-N
XLogP3.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 11640298) is 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is GMFBGMFMMAVODH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-16-13-24(9-10-25(16)21(26)11-17-5-3-2-4-6-17)14-18-12-19(23)7-8-20(18)29-15-22(27)28/h2-8,12,16H,9-11,13-15H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 416.91 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11640298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).