methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate

C20H25N2O3+ — CID 8687208

IUPACmethyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C20H24N2O3/c1-24-19-9-4-3-8-18(19)22-12-10-21(11-13-22)15-16-6-5-7-17(14-16)20(23)25-2/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyKBIUXAQDANNTND-UHFFFAOYSA-O
MW341.43 g/mol
LogP1.39
Rot. Bonds5

About methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate

methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 8687208) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID8687208
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Namemethyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C20H24N2O3/c1-24-19-9-4-3-8-18(19)22-12-10-21(11-13-22)15-16-6-5-7-17(14-16)20(23)25-2/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyKBIUXAQDANNTND-UHFFFAOYSA-O
XLogP1.39
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate
CID 7088024
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8730685
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 8687208) is methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[NH+]2CCN(c3ccccc3OC)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is KBIUXAQDANNTND-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O3/c1-24-19-9-4-3-8-18(19)22-12-10-21(11-13-22)15-16-6-5-7-17(14-16)20(23)25-2/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 341.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 8687208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).