1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane

C18H36N2O2 — CID 57016594

IUPAC1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane
SMILESCC(OCCN1CCCCCC1)OCCN1CCCCCC1
InChIInChI=1S/C18H36N2O2/c1-18(21-16-14-19-10-6-2-3-7-11-19)22-17-15-20-12-8-4-5-9-13-20/h18H,2-17H2,1H3
InChIKeyPXOAOTDXFZBNMT-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane

1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane (PubChem CID 57016594) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane
PubChem CID57016594
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane
SMILESCC(OCCN1CCCCCC1)OCCN1CCCCCC1
InChIInChI=1S/C18H36N2O2/c1-18(21-16-14-19-10-6-2-3-7-11-19)22-17-15-20-12-8-4-5-9-13-20/h18H,2-17H2,1H3
InChIKeyPXOAOTDXFZBNMT-UHFFFAOYSA-N
XLogP3.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane?
The IUPAC name of 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane (CID 57016594) is 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane.
What is the SMILES notation for 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane?
The canonical SMILES for 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane is CC(OCCN1CCCCCC1)OCCN1CCCCCC1.
What is the InChIKey of 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane?
The InChIKey is PXOAOTDXFZBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-18(21-16-14-19-10-6-2-3-7-11-19)22-17-15-20-12-8-4-5-9-13-20/h18H,2-17H2,1H3.
What are the key properties of 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane?
1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane has a molecular weight of 312.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-(azepan-1-yl)ethoxy]ethoxy]ethyl]azepane is sourced from PubChem (CID 57016594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).