1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane

C14H23N3O — CID 10514783

IUPAC1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane
SMILESCC(C)COc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C14H23N3O/c1-12(2)11-18-14-8-13(9-16-10-14)17-6-3-4-15-5-7-17/h8-10,12,15H,3-7,11H2,1-2H3
InChIKeyBIVCEXLTKFTSNE-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.92
Rot. Bonds4

About 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane

1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane (PubChem CID 10514783) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane
PubChem CID10514783
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane
SMILESCC(C)COc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C14H23N3O/c1-12(2)11-18-14-8-13(9-16-10-14)17-6-3-4-15-5-7-17/h8-10,12,15H,3-7,11H2,1-2H3
InChIKeyBIVCEXLTKFTSNE-UHFFFAOYSA-N
XLogP1.92
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane (CID 10514783) is 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane is CC(C)COc1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane?
The InChIKey is BIVCEXLTKFTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12(2)11-18-14-8-13(9-16-10-14)17-6-3-4-15-5-7-17/h8-10,12,15H,3-7,11H2,1-2H3.
What are the key properties of 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane?
1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane has a molecular weight of 249.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropoxy)-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 10514783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).