4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine

C21H26N2O4 — CID 174743515

IUPAC4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine
SMILESCN1CCNCC1.Cc1c(C(=O)O)ccc(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H14O4.C5H12N2/c1-10-13(15(17)18)8-7-12(14(10)16(19)20)9-11-5-3-2-4-6-11;1-7-4-2-6-3-5-7/h2-8H,9H2,1H3,(H,17,18)(H,19,20);6H,2-5H2,1H3
InChIKeyTWIDGHVSVXPEQB-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.50
Rot. Bonds4

About 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine

4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine (PubChem CID 174743515) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine.

Molecular Properties

Compound Name4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine
PubChem CID174743515
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine
SMILESCN1CCNCC1.Cc1c(C(=O)O)ccc(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H14O4.C5H12N2/c1-10-13(15(17)18)8-7-12(14(10)16(19)20)9-11-5-3-2-4-6-11;1-7-4-2-6-3-5-7/h2-8H,9H2,1H3,(H,17,18)(H,19,20);6H,2-5H2,1H3
InChIKeyTWIDGHVSVXPEQB-UHFFFAOYSA-N
XLogP2.50
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine?
The IUPAC name of 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine (CID 174743515) is 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine.
What is the SMILES notation for 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine?
The canonical SMILES for 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine is CN1CCNCC1.Cc1c(C(=O)O)ccc(Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine?
The InChIKey is TWIDGHVSVXPEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.C5H12N2/c1-10-13(15(17)18)8-7-12(14(10)16(19)20)9-11-5-3-2-4-6-11;1-7-4-2-6-3-5-7/h2-8H,9H2,1H3,(H,17,18)(H,19,20);6H,2-5H2,1H3.
What are the key properties of 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine?
4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine has a molecular weight of 370.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine is sourced from PubChem (CID 174743515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).