2-(4-benzylpiperazine-1-carbonyl)benzoic acid

C19H20N2O3 — CID 904042

IUPAC2-(4-benzylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-18(16-8-4-5-9-17(16)19(23)24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,24)
InChIKeyOZJFDNRCHHJCDG-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.34
Rot. Bonds4

About 2-(4-benzylpiperazine-1-carbonyl)benzoic acid

2-(4-benzylpiperazine-1-carbonyl)benzoic acid (PubChem CID 904042) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1-carbonyl)benzoic acid
PubChem CID904042
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(4-benzylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-18(16-8-4-5-9-17(16)19(23)24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,24)
InChIKeyOZJFDNRCHHJCDG-UHFFFAOYSA-N
XLogP2.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)benzoic acid (CID 904042) is 2-(4-benzylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(4-benzylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(4-benzylpiperazine-1-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is OZJFDNRCHHJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(16-8-4-5-9-17(16)19(23)24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,24).
What are the key properties of 2-(4-benzylpiperazine-1-carbonyl)benzoic acid?
2-(4-benzylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 904042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).