N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide

C17H26N2O2 — CID 112973327

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-14-8-7-9-15(2)16(14)21-13-10-18-17(20)19-11-5-3-4-6-12-19/h7-9H,3-6,10-13H2,1-2H3,(H,18,20)
InChIKeyHDAMYDJKLFSTDE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.27
Rot. Bonds4

About N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide (PubChem CID 112973327) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
PubChem CID112973327
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-14-8-7-9-15(2)16(14)21-13-10-18-17(20)19-11-5-3-4-6-12-19/h7-9H,3-6,10-13H2,1-2H3,(H,18,20)
InChIKeyHDAMYDJKLFSTDE-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 112973265
N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934299
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
N-[2-(2-ethylphenoxy)ethyl]piperidine-1-carboxamide
CID 112971635
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
N-[3-(4-methylphenoxy)propyl]azepane-1-carboxamide
CID 108881332
N-[2-(3-ethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112971818
4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974263
4-pyrimidin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974308
N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide (CID 112973327) is N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide is Cc1cccc(C)c1OCCNC(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide?
The InChIKey is HDAMYDJKLFSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-8-7-9-15(2)16(14)21-13-10-18-17(20)19-11-5-3-4-6-12-19/h7-9H,3-6,10-13H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 112973327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).