1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane

C17H26N2O2 — CID 107137317

IUPAC1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane
SMILESCc1cc(N2CCCNCC2)ccc1OC1CCCOC1
InChIInChI=1S/C17H26N2O2/c1-14-12-15(19-9-3-7-18-8-10-19)5-6-17(14)21-16-4-2-11-20-13-16/h5-6,12,16,18H,2-4,7-11,13H2,1H3
InChIKeyQRWNPICYBJBIES-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.35
Rot. Bonds3

About 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane

1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane (PubChem CID 107137317) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane
PubChem CID107137317
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane
SMILESCc1cc(N2CCCNCC2)ccc1OC1CCCOC1
InChIInChI=1S/C17H26N2O2/c1-14-12-15(19-9-3-7-18-8-10-19)5-6-17(14)21-16-4-2-11-20-13-16/h5-6,12,16,18H,2-4,7-11,13H2,1H3
InChIKeyQRWNPICYBJBIES-UHFFFAOYSA-N
XLogP2.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.35
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-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane (CID 107137317) is 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane is Cc1cc(N2CCCNCC2)ccc1OC1CCCOC1.
What is the InChIKey of 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane?
The InChIKey is QRWNPICYBJBIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-12-15(19-9-3-7-18-8-10-19)5-6-17(14)21-16-4-2-11-20-13-16/h5-6,12,16,18H,2-4,7-11,13H2,1H3.
What are the key properties of 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane?
1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane has a molecular weight of 290.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(oxan-3-yloxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 107137317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).