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

C12H17N3O — CID 10656505

IUPAC1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane
SMILESC=COc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C12H17N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h2,8-10,13H,1,3-7H2
InChIKeyDWHQCXVYIKBENZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.40
Rot. Bonds3

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

1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane (PubChem CID 10656505) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane
PubChem CID10656505
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane
SMILESC=COc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C12H17N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h2,8-10,13H,1,3-7H2
InChIKeyDWHQCXVYIKBENZ-UHFFFAOYSA-N
XLogP1.40
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane (CID 10656505) is 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane is C=COc1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane?
The InChIKey is DWHQCXVYIKBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h2,8-10,13H,1,3-7H2.
What are the key properties of 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane?
1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane has a molecular weight of 219.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenoxy-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10656505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).