1-(4-ethoxy-3-methylphenyl)-1,4-diazepane

C14H22N2O — CID 63214343

IUPAC1-(4-ethoxy-3-methylphenyl)-1,4-diazepane
SMILESCCOc1ccc(N2CCCNCC2)cc1C
InChIInChI=1S/C14H22N2O/c1-3-17-14-6-5-13(11-12(14)2)16-9-4-7-15-8-10-16/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyOSCJIQWPLNTACV-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.19
Rot. Bonds3

About 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane

1-(4-ethoxy-3-methylphenyl)-1,4-diazepane (PubChem CID 63214343) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-1,4-diazepane
PubChem CID63214343
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-(4-ethoxy-3-methylphenyl)-1,4-diazepane
SMILESCCOc1ccc(N2CCCNCC2)cc1C
InChIInChI=1S/C14H22N2O/c1-3-17-14-6-5-13(11-12(14)2)16-9-4-7-15-8-10-16/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyOSCJIQWPLNTACV-UHFFFAOYSA-N
XLogP2.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxy-3-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane (CID 63214343) is 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane is CCOc1ccc(N2CCCNCC2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane?
The InChIKey is OSCJIQWPLNTACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-17-14-6-5-13(11-12(14)2)16-9-4-7-15-8-10-16/h5-6,11,15H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane?
1-(4-ethoxy-3-methylphenyl)-1,4-diazepane has a molecular weight of 234.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 63214343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).