2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium

C16H28N2O2+2 — CID 7021849

IUPAC2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCOc1ccc(CC[NH2+]C2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C16H26N2O2/c1-18-10-7-14(8-11-18)17-9-6-13-4-5-15(19-2)16(12-13)20-3/h4-5,12,14,17H,6-11H2,1-3H3/p+2
InChIKeyCWENNUNXHJSJRK-UHFFFAOYSA-P
MW280.41 g/mol
LogP-0.51
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium

2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 7021849) has the molecular formula C16H28N2O2+2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID7021849
Molecular FormulaC16H28N2O2+2
Molecular Weight280.41 g/mol
Exact Mass280.21
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCOc1ccc(CC[NH2+]C2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C16H26N2O2/c1-18-10-7-14(8-11-18)17-9-6-13-4-5-15(19-2)16(12-13)20-3/h4-5,12,14,17H,6-11H2,1-3H3/p+2
InChIKeyCWENNUNXHJSJRK-UHFFFAOYSA-P
XLogP-0.51
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium
CID 7377931
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7322635
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
cyclohexyl-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]azanium
CID 8637975
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 2173496
1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
CID 14172418
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
2,5-bis[(3,4-dimethoxyphenyl)methyl]cyclopentan-1-amine;hydrochloride
CID 90679135

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 7021849) is 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium is COc1ccc(CC[NH2+]C2CC[NH+](C)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is CWENNUNXHJSJRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H26N2O2/c1-18-10-7-14(8-11-18)17-9-6-13-4-5-15(19-2)16(12-13)20-3/h4-5,12,14,17H,6-11H2,1-3H3/p+2.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 280.41 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 7021849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).