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

C13H21N3O2 — CID 10753258

IUPAC1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane
SMILESCOCCOc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C13H21N3O2/c1-17-7-8-18-13-9-12(10-15-11-13)16-5-2-3-14-4-6-16/h9-11,14H,2-8H2,1H3
InChIKeySIPSUTQRUBWRRD-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.91
Rot. Bonds5

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

1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane (PubChem CID 10753258) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane
PubChem CID10753258
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane
SMILESCOCCOc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C13H21N3O2/c1-17-7-8-18-13-9-12(10-15-11-13)16-5-2-3-14-4-6-16/h9-11,14H,2-8H2,1H3
InChIKeySIPSUTQRUBWRRD-UHFFFAOYSA-N
XLogP0.91
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane (CID 10753258) is 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane is COCCOc1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane?
The InChIKey is SIPSUTQRUBWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-17-7-8-18-13-9-12(10-15-11-13)16-5-2-3-14-4-6-16/h9-11,14H,2-8H2,1H3.
What are the key properties of 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane?
1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane has a molecular weight of 251.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 10753258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).