1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium

C17H28NO2+ — CID 2183757

IUPAC1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
SMILESCc1cccc(OCCOCC[NH+]2CCCCCC2)c1
InChIInChI=1S/C17H27NO2/c1-16-7-6-8-17(15-16)20-14-13-19-12-11-18-9-4-2-3-5-10-18/h6-8,15H,2-5,9-14H2,1H3/p+1
InChIKeyZPDRNZHDQPDEPI-UHFFFAOYSA-O
MW278.42 g/mol
LogP1.85
Rot. Bonds7

About 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium

1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium (PubChem CID 2183757) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium.

Molecular Properties

Compound Name1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
PubChem CID2183757
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
SMILESCc1cccc(OCCOCC[NH+]2CCCCCC2)c1
InChIInChI=1S/C17H27NO2/c1-16-7-6-8-17(15-16)20-14-13-19-12-11-18-9-4-2-3-5-10-18/h6-8,15H,2-5,9-14H2,1H3/p+1
InChIKeyZPDRNZHDQPDEPI-UHFFFAOYSA-O
XLogP1.85
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2245875
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
4-[2-[2-(3-bromophenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2296505
N-ethyl-2-[2-(3-methylphenoxy)ethoxy]ethanamine
CID 82353109
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2296803
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium?
The IUPAC name of 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium (CID 2183757) is 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium.
What is the SMILES notation for 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium?
The canonical SMILES for 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium is Cc1cccc(OCCOCC[NH+]2CCCCCC2)c1.
What is the InChIKey of 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium?
The InChIKey is ZPDRNZHDQPDEPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO2/c1-16-7-6-8-17(15-16)20-14-13-19-12-11-18-9-4-2-3-5-10-18/h6-8,15H,2-5,9-14H2,1H3/p+1.
What are the key properties of 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium?
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium has a molecular weight of 278.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium is sourced from PubChem (CID 2183757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).