2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid

C21H23ClN2O4 — CID 11639997

IUPAC2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid
SMILESCC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-15-12-23(9-10-24(15)21(27)16-5-3-2-4-6-16)13-17-11-18(22)7-8-19(17)28-14-20(25)26/h2-8,11,15H,9-10,12-14H2,1H3,(H,25,26)
InChIKeyORSWDXYDKIPVGD-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid

2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid (PubChem CID 11639997) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid
PubChem CID11639997
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid
SMILESCC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-15-12-23(9-10-24(15)21(27)16-5-3-2-4-6-16)13-17-11-18(22)7-8-19(17)28-14-20(25)26/h2-8,11,15H,9-10,12-14H2,1H3,(H,25,26)
InChIKeyORSWDXYDKIPVGD-UHFFFAOYSA-N
XLogP3.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid (CID 11639997) is 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid is CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)c1ccccc1.
What is the InChIKey of 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
The InChIKey is ORSWDXYDKIPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-15-12-23(9-10-24(15)21(27)16-5-3-2-4-6-16)13-17-11-18(22)7-8-19(17)28-14-20(25)26/h2-8,11,15H,9-10,12-14H2,1H3,(H,25,26).
What are the key properties of 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid has a molecular weight of 402.88 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 11639997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).