3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C17H26N2O2 — CID 59835509

IUPAC3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-4-5-14-12-15(17(20)21)6-7-16(14)13-19-10-8-18(2)9-11-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21)
InChIKeyUZHJLAVHTILFJL-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.47
Rot. Bonds6

About 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 59835509) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID59835509
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-4-5-14-12-15(17(20)21)6-7-16(14)13-19-10-8-18(2)9-11-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21)
InChIKeyUZHJLAVHTILFJL-UHFFFAOYSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
3,4-didodecylbenzoic acid
CID 71073316
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 161261515
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-butyl-3-chlorobenzoic acid
CID 90111981
nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 174470686
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
2-heptadecylterephthalic acid
CID 19597057
1-[(4-ethyl-3-propylphenyl)methyl]-4-methylpiperazine
CID 134548287

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 59835509) is 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is CCCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1.
What is the InChIKey of 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is UZHJLAVHTILFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-5-14-12-15(17(20)21)6-7-16(14)13-19-10-8-18(2)9-11-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 59835509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).