4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid

C19H22N2O2 — CID 174724513

IUPAC4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
SMILESCc1cc(N2CCN(C)CC2)c(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-14-12-18(21-10-8-20(2)9-11-21)17(19(22)23)13-16(14)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,22,23)
InChIKeyCTMMSRKRBDPLSX-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.11
Rot. Bonds3

About 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid

4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid (PubChem CID 174724513) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
PubChem CID174724513
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
SMILESCc1cc(N2CCN(C)CC2)c(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-14-12-18(21-10-8-20(2)9-11-21)17(19(22)23)13-16(14)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,22,23)
InChIKeyCTMMSRKRBDPLSX-UHFFFAOYSA-N
XLogP3.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid?
The IUPAC name of 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid (CID 174724513) is 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid.
What is the SMILES notation for 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid?
The canonical SMILES for 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid is Cc1cc(N2CCN(C)CC2)c(C(=O)O)cc1-c1ccccc1.
What is the InChIKey of 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid?
The InChIKey is CTMMSRKRBDPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-14-12-18(21-10-8-20(2)9-11-21)17(19(22)23)13-16(14)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3,(H,22,23).
What are the key properties of 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid?
4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid has a molecular weight of 310.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid is sourced from PubChem (CID 174724513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).