2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid

C20H22N2O3 — CID 659171

IUPAC2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCc1ccc(N2CCN(c3ccc(C)cc3)C(CC(=O)O)C2=O)cc1
InChIInChI=1S/C20H22N2O3/c1-14-3-7-16(8-4-14)21-11-12-22(17-9-5-15(2)6-10-17)20(25)18(21)13-19(23)24/h3-10,18H,11-13H2,1-2H3,(H,23,24)
InChIKeyAAUIVFOUVNJWNN-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.00
Rot. Bonds4

About 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid

2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 659171) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID659171
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCc1ccc(N2CCN(c3ccc(C)cc3)C(CC(=O)O)C2=O)cc1
InChIInChI=1S/C20H22N2O3/c1-14-3-7-16(8-4-14)21-11-12-22(17-9-5-15(2)6-10-17)20(25)18(21)13-19(23)24/h3-10,18H,11-13H2,1-2H3,(H,23,24)
InChIKeyAAUIVFOUVNJWNN-UHFFFAOYSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid (CID 659171) is 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid is Cc1ccc(N2CCN(c3ccc(C)cc3)C(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is AAUIVFOUVNJWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-3-7-16(8-4-14)21-11-12-22(17-9-5-15(2)6-10-17)20(25)18(21)13-19(23)24/h3-10,18H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 659171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).