4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid

C20H22N2O3 — CID 166635703

IUPAC4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(C)c1C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H22N2O3/c1-14-4-3-5-15(2)18(14)19(23)22-12-10-21(11-13-22)17-8-6-16(7-9-17)20(24)25/h3-9H,10-13H2,1-2H3,(H,24,25)
InChIKeyFZHJYHSNZWCWNZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.96
Rot. Bonds3

About 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid

4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid (PubChem CID 166635703) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid
PubChem CID166635703
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(C)c1C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H22N2O3/c1-14-4-3-5-15(2)18(14)19(23)22-12-10-21(11-13-22)17-8-6-16(7-9-17)20(24)25/h3-9H,10-13H2,1-2H3,(H,24,25)
InChIKeyFZHJYHSNZWCWNZ-UHFFFAOYSA-N
XLogP2.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid (CID 166635703) is 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid is Cc1cccc(C)c1C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid?
The InChIKey is FZHJYHSNZWCWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-4-3-5-15(2)18(14)19(23)22-12-10-21(11-13-22)17-8-6-16(7-9-17)20(24)25/h3-9H,10-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid?
4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-dimethylbenzoyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 166635703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).