1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium

C17H28NO3+ — CID 2262417

IUPAC1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
SMILESCOc1cccc(OC)c1OCCCC[NH+]1CCCCC1
InChIInChI=1S/C17H27NO3/c1-19-15-9-8-10-16(20-2)17(15)21-14-7-6-13-18-11-4-3-5-12-18/h8-10H,3-7,11-14H2,1-2H3/p+1
InChIKeyOVPYVVBUWIIPLO-UHFFFAOYSA-O
MW294.41 g/mol
LogP1.93
Rot. Bonds8

About 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium

1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium (PubChem CID 2262417) has the molecular formula C17H28NO3+ and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
PubChem CID2262417
Molecular FormulaC17H28NO3+
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
SMILESCOc1cccc(OC)c1OCCCC[NH+]1CCCCC1
InChIInChI=1S/C17H27NO3/c1-19-15-9-8-10-16(20-2)17(15)21-14-7-6-13-18-11-4-3-5-12-18/h8-10H,3-7,11-14H2,1-2H3/p+1
InChIKeyOVPYVVBUWIIPLO-UHFFFAOYSA-O
XLogP1.93
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637
1-[6-(2,6-dimethoxyphenoxy)hexyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 4536710
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
4-(2,6-dimethoxyphenoxy)-N,N-dimethylbutan-1-amine
CID 2181134
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194726
1-[4-[2-[(2S)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium?
The IUPAC name of 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium (CID 2262417) is 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium.
What is the SMILES notation for 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium?
The canonical SMILES for 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium is COc1cccc(OC)c1OCCCC[NH+]1CCCCC1.
What is the InChIKey of 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium?
The InChIKey is OVPYVVBUWIIPLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO3/c1-19-15-9-8-10-16(20-2)17(15)21-14-7-6-13-18-11-4-3-5-12-18/h8-10H,3-7,11-14H2,1-2H3/p+1.
What are the key properties of 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium?
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium has a molecular weight of 294.41 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium is sourced from PubChem (CID 2262417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).