3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid

C16H24N2O2 — CID 107112140

IUPAC3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H24N2O2/c1-12(2)11-17-7-9-18(10-8-17)15-13(3)5-4-6-14(15)16(19)20/h4-6,12H,7-11H2,1-3H3,(H,19,20)
InChIKeyVMYWOEQDTOLNKS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.47
Rot. Bonds4

About 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid

3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid (PubChem CID 107112140) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
PubChem CID107112140
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H24N2O2/c1-12(2)11-17-7-9-18(10-8-17)15-13(3)5-4-6-14(15)16(19)20/h4-6,12H,7-11H2,1-3H3,(H,19,20)
InChIKeyVMYWOEQDTOLNKS-UHFFFAOYSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid (CID 107112140) is 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid is Cc1cccc(C(=O)O)c1N1CCN(CC(C)C)CC1.
What is the InChIKey of 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The InChIKey is VMYWOEQDTOLNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)11-17-7-9-18(10-8-17)15-13(3)5-4-6-14(15)16(19)20/h4-6,12H,7-11H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid?
3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 107112140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).