(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate

C20H24NO4+ — CID 163889910

IUPAC(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OC2(c3ccccc3)CC[NH2+]CC2)c1
InChIInChI=1S/C20H23NO4/c1-23-16-8-9-18(24-2)17(14-16)19(22)25-20(10-12-21-13-11-20)15-6-4-3-5-7-15/h3-9,14,21H,10-13H2,1-2H3/p+1
InChIKeyQARBDLHBZMWAQJ-UHFFFAOYSA-O
MW342.42 g/mol
LogP2.11
Rot. Bonds5

About (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate

(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate (PubChem CID 163889910) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate
PubChem CID163889910
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OC2(c3ccccc3)CC[NH2+]CC2)c1
InChIInChI=1S/C20H23NO4/c1-23-16-8-9-18(24-2)17(14-16)19(22)25-20(10-12-21-13-11-20)15-6-4-3-5-7-15/h3-9,14,21H,10-13H2,1-2H3/p+1
InChIKeyQARBDLHBZMWAQJ-UHFFFAOYSA-O
XLogP2.11
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenylpiperidin-4-yl) 2,5-dimethoxybenzoate
CID 163889911
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
(4-phenylpiperidin-4-yl) 3,4-dimethoxybenzoate
CID 167316365
(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
CID 167315777
(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116921076
2-hydroxyethyl 2,5-dimethoxybenzoate
CID 116862870
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164
(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921918
(2,5-dimethoxyphenyl)-(2-iodophenyl)methanone
CID 15888023
2,5-dimethoxy-N-methyl-N-phenylbenzamide
CID 16849123
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate?
The IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate (CID 163889910) is (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate.
What is the SMILES notation for (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate?
The canonical SMILES for (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)OC2(c3ccccc3)CC[NH2+]CC2)c1.
What is the InChIKey of (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate?
The InChIKey is QARBDLHBZMWAQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23NO4/c1-23-16-8-9-18(24-2)17(14-16)19(22)25-20(10-12-21-13-11-20)15-6-4-3-5-7-15/h3-9,14,21H,10-13H2,1-2H3/p+1.
What are the key properties of (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate?
(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate has a molecular weight of 342.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate is sourced from PubChem (CID 163889910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).