1-(5-ethoxy-3-pyridinyl)-1,4-diazepane

C12H19N3O — CID 22053540

IUPAC1-(5-ethoxy-3-pyridinyl)-1,4-diazepane
SMILESCCOc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
InChIKeyRQXFSCANOMMTFZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.28
Rot. Bonds3

About 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane

1-(5-ethoxy-3-pyridinyl)-1,4-diazepane (PubChem CID 22053540) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-ethoxy-3-pyridinyl)-1,4-diazepane
PubChem CID22053540
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(5-ethoxy-3-pyridinyl)-1,4-diazepane
SMILESCCOc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
InChIKeyRQXFSCANOMMTFZ-UHFFFAOYSA-N
XLogP1.28
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane (CID 22053540) is 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane is CCOc1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane?
The InChIKey is RQXFSCANOMMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3.
What are the key properties of 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane?
1-(5-ethoxy-3-pyridinyl)-1,4-diazepane has a molecular weight of 221.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 22053540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).