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

C18H19ClN2O2 — CID 28801040

IUPAC4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O2/c19-16-3-1-2-14(12-16)13-20-8-10-21(11-9-20)17-6-4-15(5-7-17)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyYRBLAUKSIQXFOF-UHFFFAOYSA-N
MW330.82 g/mol
LogP0.61
Rot. Bonds4

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

4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate (PubChem CID 28801040) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
PubChem CID28801040
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O2/c19-16-3-1-2-14(12-16)13-20-8-10-21(11-9-20)17-6-4-15(5-7-17)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyYRBLAUKSIQXFOF-UHFFFAOYSA-N
XLogP0.61
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 8591784
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
The IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate (CID 28801040) is 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate is O=C([O-])c1ccc(N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
The InChIKey is YRBLAUKSIQXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-16-3-1-2-14(12-16)13-20-8-10-21(11-9-20)17-6-4-15(5-7-17)18(22)23/h1-7,12H,8-11,13H2,(H,22,23).
What are the key properties of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate?
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate has a molecular weight of 330.82 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate is sourced from PubChem (CID 28801040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).