4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid

C21H24N2O3 — CID 1211828

IUPAC4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c24-19(11-12-20(25)26)22-13-15-23(16-14-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,25,26)
InChIKeyYJRWCBSDWHJGSR-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.79
Rot. Bonds6

About 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid

4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 1211828) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID1211828
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c24-19(11-12-20(25)26)22-13-15-23(16-14-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,25,26)
InChIKeyYJRWCBSDWHJGSR-UHFFFAOYSA-N
XLogP2.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid (CID 1211828) is 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is YJRWCBSDWHJGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-19(11-12-20(25)26)22-13-15-23(16-14-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,25,26).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 1211828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).