2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate

C20H23NO3 — CID 42301740

IUPAC2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
SMILESO=C([O-])c1ccccc1OC[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H23NO3/c22-20(23)18-8-4-5-9-19(18)24-15-21-12-10-17(11-13-21)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,23)
InChIKeyPGKBMQGTBHFXEW-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.92
Rot. Bonds6

About 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate

2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate (PubChem CID 42301740) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
PubChem CID42301740
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
SMILESO=C([O-])c1ccccc1OC[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H23NO3/c22-20(23)18-8-4-5-9-19(18)24-15-21-12-10-17(11-13-21)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,23)
InChIKeyPGKBMQGTBHFXEW-UHFFFAOYSA-N
XLogP0.92
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate
CID 42206463
2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 42181320
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
4-benzyl-1-[2-(2-fluorophenoxy)ethyl]piperidin-1-ium
CID 7375813
2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
CID 42263380
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
cyclopropylmethylbenzene;ethane;methane
CID 142248267
1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol
CID 7897158
(2S)-1-[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
CID 9430527
2-(4-phenoxyphenoxy)benzoate
CID 6946814
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8904596

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate?
The IUPAC name of 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate (CID 42301740) is 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate?
The canonical SMILES for 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate is O=C([O-])c1ccccc1OC[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate?
The InChIKey is PGKBMQGTBHFXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-20(23)18-8-4-5-9-19(18)24-15-21-12-10-17(11-13-21)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,23).
What are the key properties of 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate?
2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate has a molecular weight of 325.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate is sourced from PubChem (CID 42301740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).