1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane

C16H24N2O2 — CID 63936915

IUPAC1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane
SMILESc1cc(N2CCCNCC2)ccc1OC1CCOCC1
InChIInChI=1S/C16H24N2O2/c1-8-17-9-11-18(10-1)14-2-4-15(5-3-14)20-16-6-12-19-13-7-16/h2-5,16-17H,1,6-13H2
InChIKeyDTTSHKADHBZZNS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.04
Rot. Bonds3

About 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane

1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane (PubChem CID 63936915) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane
PubChem CID63936915
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane
SMILESc1cc(N2CCCNCC2)ccc1OC1CCOCC1
InChIInChI=1S/C16H24N2O2/c1-8-17-9-11-18(10-1)14-2-4-15(5-3-14)20-16-6-12-19-13-7-16/h2-5,16-17H,1,6-13H2
InChIKeyDTTSHKADHBZZNS-UHFFFAOYSA-N
XLogP2.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane (CID 63936915) is 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane is c1cc(N2CCCNCC2)ccc1OC1CCOCC1.
What is the InChIKey of 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane?
The InChIKey is DTTSHKADHBZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-8-17-9-11-18(10-1)14-2-4-15(5-3-14)20-16-6-12-19-13-7-16/h2-5,16-17H,1,6-13H2.
What are the key properties of 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane?
1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane has a molecular weight of 276.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 63936915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).