4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate

C15H22N2O3 — CID 28801107

IUPAC4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate
SMILESCOCCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N2O3/c1-20-12-2-7-16-8-10-17(11-9-16)14-5-3-13(4-6-14)15(18)19/h3-6H,2,7-12H2,1H3,(H,18,19)
InChIKeyFCIATUDCYQTGFK-UHFFFAOYSA-N
MW278.35 g/mol
LogP-1.21
Rot. Bonds6

About 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate

4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate (PubChem CID 28801107) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate
PubChem CID28801107
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate
SMILESCOCCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N2O3/c1-20-12-2-7-16-8-10-17(11-9-16)14-5-3-13(4-6-14)15(18)19/h3-6H,2,7-12H2,1H3,(H,18,19)
InChIKeyFCIATUDCYQTGFK-UHFFFAOYSA-N
XLogP-1.21
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
CID 28942731
4-(4-methylpiperidin-1-yl)benzoate
CID 7023615
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
CID 28604475
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185127
4-(1,3-thiazolidin-3-yl)benzoate
CID 140714322
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate?
The IUPAC name of 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate (CID 28801107) is 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate.
What is the SMILES notation for 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate?
The canonical SMILES for 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate is COCCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate?
The InChIKey is FCIATUDCYQTGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-12-2-7-16-8-10-17(11-9-16)14-5-3-13(4-6-14)15(18)19/h3-6H,2,7-12H2,1H3,(H,18,19).
What are the key properties of 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate?
4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate has a molecular weight of 278.35 g/mol, XLogP of -1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate is sourced from PubChem (CID 28801107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).