(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride

C15H22ClNO3 — CID 44657021

IUPAC(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride
SMILESCc1cccc(OCC(=O)OC2CCC[NH+](C)C2)c1.[Cl-]
InChIInChI=1S/C15H21NO3.ClH/c1-12-5-3-6-13(9-12)18-11-15(17)19-14-7-4-8-16(2)10-14;/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3;1H
InChIKeyQPPTUHPVIWIYMG-UHFFFAOYSA-N
MW299.80 g/mol
LogP-2.40
Rot. Bonds4

About (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride

(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride (PubChem CID 44657021) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride
PubChem CID44657021
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride
SMILESCc1cccc(OCC(=O)OC2CCC[NH+](C)C2)c1.[Cl-]
InChIInChI=1S/C15H21NO3.ClH/c1-12-5-3-6-13(9-12)18-11-15(17)19-14-7-4-8-16(2)10-14;/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3;1H
InChIKeyQPPTUHPVIWIYMG-UHFFFAOYSA-N
XLogP-2.40
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 5-2.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride
CID 44656295
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
CID 44660313
N-[2-(cycloheptylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 119620665
propyl 2-(3-methylphenoxy)acetate
CID 78907736
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
N-[2-(cycloheptylamino)ethyl]-2-(3-methylphenoxy)acetamide;hydrochloride
CID 119620664

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride (CID 44657021) is (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride is Cc1cccc(OCC(=O)OC2CCC[NH+](C)C2)c1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride?
The InChIKey is QPPTUHPVIWIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-12-5-3-6-13(9-12)18-11-15(17)19-14-7-4-8-16(2)10-14;/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride?
(1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride has a molecular weight of 299.80 g/mol, XLogP of -2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 2-(3-methylphenoxy)acetate chloride is sourced from PubChem (CID 44657021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).