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

C19H22N2O3 — CID 42185128

IUPAC2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOc1ccccc1N1CC[NH+](Cc2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C19H22N2O3/c1-24-18-9-5-4-8-17(18)21-12-10-20(11-13-21)14-15-6-2-3-7-16(15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyGYWXIIDNDSLILQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP-0.04
Rot. Bonds5

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

2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 42185128) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID42185128
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOc1ccccc1N1CC[NH+](Cc2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C19H22N2O3/c1-24-18-9-5-4-8-17(18)21-12-10-20(11-13-21)14-15-6-2-3-7-16(15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyGYWXIIDNDSLILQ-UHFFFAOYSA-N
XLogP-0.04
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 42223850
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-[4-ethoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8686949
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 42185128) is 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate is COc1ccccc1N1CC[NH+](Cc2ccccc2C(=O)[O-])CC1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is GYWXIIDNDSLILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-18-9-5-4-8-17(18)21-12-10-20(11-13-21)14-15-6-2-3-7-16(15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 326.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 42185128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).