2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid

C18H18N2O3 — CID 110097407

IUPAC2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
SMILESO=C1CN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CCN1
InChIInChI=1S/C18H18N2O3/c21-17-12-20(10-9-19-17)11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)18(22)23/h1-8H,9-12H2,(H,19,21)(H,22,23)
InChIKeyQIIKHMYIUAKWIE-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 110097407) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
PubChem CID110097407
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
SMILESO=C1CN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CCN1
InChIInChI=1S/C18H18N2O3/c21-17-12-20(10-9-19-17)11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)18(22)23/h1-8H,9-12H2,(H,19,21)(H,22,23)
InChIKeyQIIKHMYIUAKWIE-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid (CID 110097407) is 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid is O=C1CN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CCN1.
What is the InChIKey of 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is QIIKHMYIUAKWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-17-12-20(10-9-19-17)11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)18(22)23/h1-8H,9-12H2,(H,19,21)(H,22,23).
What are the key properties of 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).