3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid

C20H19N3O3 — CID 68657056

IUPAC3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(N3CCN(C)CC3=O)c2)c(C#N)c1
InChIInChI=1S/C20H19N3O3/c1-13-3-4-18(16(7-13)11-21)14-8-15(20(25)26)10-17(9-14)23-6-5-22(2)12-19(23)24/h3-4,7-10H,5-6,12H2,1-2H3,(H,25,26)
InChIKeyMQWNPKTUHNZKQO-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.51
Rot. Bonds3

About 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid

3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid (PubChem CID 68657056) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid
PubChem CID68657056
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(N3CCN(C)CC3=O)c2)c(C#N)c1
InChIInChI=1S/C20H19N3O3/c1-13-3-4-18(16(7-13)11-21)14-8-15(20(25)26)10-17(9-14)23-6-5-22(2)12-19(23)24/h3-4,7-10H,5-6,12H2,1-2H3,(H,25,26)
InChIKeyMQWNPKTUHNZKQO-UHFFFAOYSA-N
XLogP2.51
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid (CID 68657056) is 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(N3CCN(C)CC3=O)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid?
The InChIKey is MQWNPKTUHNZKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-3-4-18(16(7-13)11-21)14-8-15(20(25)26)10-17(9-14)23-6-5-22(2)12-19(23)24/h3-4,7-10H,5-6,12H2,1-2H3,(H,25,26).
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid?
3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(4-methyl-2-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 68657056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).