2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane

C14H21NO3 — CID 65035548

IUPAC2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane
SMILESCOc1ccc(C2CNCC(C)CO2)cc1OC
InChIInChI=1S/C14H21NO3/c1-10-7-15-8-14(18-9-10)11-4-5-12(16-2)13(6-11)17-3/h4-6,10,14-15H,7-9H2,1-3H3
InChIKeyJOULQLPHHPIFEP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.00
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane

2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane (PubChem CID 65035548) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane
PubChem CID65035548
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane
SMILESCOc1ccc(C2CNCC(C)CO2)cc1OC
InChIInChI=1S/C14H21NO3/c1-10-7-15-8-14(18-9-10)11-4-5-12(16-2)13(6-11)17-3/h4-6,10,14-15H,7-9H2,1-3H3
InChIKeyJOULQLPHHPIFEP-UHFFFAOYSA-N
XLogP2.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane (CID 65035548) is 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane is COc1ccc(C2CNCC(C)CO2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane?
The InChIKey is JOULQLPHHPIFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-7-15-8-14(18-9-10)11-4-5-12(16-2)13(6-11)17-3/h4-6,10,14-15H,7-9H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane?
2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane has a molecular weight of 251.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane is sourced from PubChem (CID 65035548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).