4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane

C17H28N2O — CID 66244502

IUPAC4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane
SMILESCCC1CCN(C(C)c2ccc(OC)cc2)CCCN1
InChIInChI=1S/C17H28N2O/c1-4-16-10-13-19(12-5-11-18-16)14(2)15-6-8-17(20-3)9-7-15/h6-9,14,16,18H,4-5,10-13H2,1-3H3
InChIKeyUMEFWZYIFYZADJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.22
Rot. Bonds4

About 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane

4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane (PubChem CID 66244502) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane
PubChem CID66244502
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane
SMILESCCC1CCN(C(C)c2ccc(OC)cc2)CCCN1
InChIInChI=1S/C17H28N2O/c1-4-16-10-13-19(12-5-11-18-16)14(2)15-6-8-17(20-3)9-7-15/h6-9,14,16,18H,4-5,10-13H2,1-3H3
InChIKeyUMEFWZYIFYZADJ-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane?
The IUPAC name of 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane (CID 66244502) is 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane is CCC1CCN(C(C)c2ccc(OC)cc2)CCCN1.
What is the InChIKey of 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane?
The InChIKey is UMEFWZYIFYZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-16-10-13-19(12-5-11-18-16)14(2)15-6-8-17(20-3)9-7-15/h6-9,14,16,18H,4-5,10-13H2,1-3H3.
What are the key properties of 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane?
4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane has a molecular weight of 276.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[1-(4-methoxyphenyl)ethyl]-1,5-diazocane is sourced from PubChem (CID 66244502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).