2-ethyl-2-(1-methylimidazol-2-yl)azepane

C12H21N3 — CID 79117207

IUPAC2-ethyl-2-(1-methylimidazol-2-yl)azepane
SMILESCCC1(c2nccn2C)CCCCCN1
InChIInChI=1S/C12H21N3/c1-3-12(7-5-4-6-8-14-12)11-13-9-10-15(11)2/h9-10,14H,3-8H2,1-2H3
InChIKeyFZQWJYRQYPPAFZ-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.19
Rot. Bonds2

About 2-ethyl-2-(1-methylimidazol-2-yl)azepane

2-ethyl-2-(1-methylimidazol-2-yl)azepane (PubChem CID 79117207) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-ethyl-2-(1-methylimidazol-2-yl)azepane.

Molecular Properties

Compound Name2-ethyl-2-(1-methylimidazol-2-yl)azepane
PubChem CID79117207
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-ethyl-2-(1-methylimidazol-2-yl)azepane
SMILESCCC1(c2nccn2C)CCCCCN1
InChIInChI=1S/C12H21N3/c1-3-12(7-5-4-6-8-14-12)11-13-9-10-15(11)2/h9-10,14H,3-8H2,1-2H3
InChIKeyFZQWJYRQYPPAFZ-UHFFFAOYSA-N
XLogP2.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1-methylimidazol-2-yl)azepane?
The IUPAC name of 2-ethyl-2-(1-methylimidazol-2-yl)azepane (CID 79117207) is 2-ethyl-2-(1-methylimidazol-2-yl)azepane.
What is the SMILES notation for 2-ethyl-2-(1-methylimidazol-2-yl)azepane?
The canonical SMILES for 2-ethyl-2-(1-methylimidazol-2-yl)azepane is CCC1(c2nccn2C)CCCCCN1.
What is the InChIKey of 2-ethyl-2-(1-methylimidazol-2-yl)azepane?
The InChIKey is FZQWJYRQYPPAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-3-12(7-5-4-6-8-14-12)11-13-9-10-15(11)2/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-2-(1-methylimidazol-2-yl)azepane?
2-ethyl-2-(1-methylimidazol-2-yl)azepane has a molecular weight of 207.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1-methylimidazol-2-yl)azepane is sourced from PubChem (CID 79117207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).