3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C15H22N2O2 — CID 91299559

IUPAC3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1CN1CCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-11-8-13(15(18)19)9-12(2)14(11)10-17-6-4-16(3)5-7-17/h8-9H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyMKHOISQOBWGFQD-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.75
Rot. Bonds3

About 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 91299559) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID91299559
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1CN1CCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-11-8-13(15(18)19)9-12(2)14(11)10-17-6-4-16(3)5-7-17/h8-9H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyMKHOISQOBWGFQD-UHFFFAOYSA-N
XLogP1.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid
CID 7137955
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
methyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
CID 48558731
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
(3,4-dimethylphenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725485
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 48558797

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 91299559) is 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is Cc1cc(C(=O)O)cc(C)c1CN1CCN(C)CC1.
What is the InChIKey of 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is MKHOISQOBWGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-8-13(15(18)19)9-12(2)14(11)10-17-6-4-16(3)5-7-17/h8-9H,4-7,10H2,1-3H3,(H,18,19).
What are the key properties of 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 91299559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).