1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane

C16H25NO2 — CID 764455

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane
SMILESCCOc1cc(CN2CCCCCC2)ccc1OC
InChIInChI=1S/C16H25NO2/c1-3-19-16-12-14(8-9-15(16)18-2)13-17-10-6-4-5-7-11-17/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyYCJIOTWOCOEECC-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.47
Rot. Bonds5

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane

1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane (PubChem CID 764455) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane
PubChem CID764455
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane
SMILESCCOc1cc(CN2CCCCCC2)ccc1OC
InChIInChI=1S/C16H25NO2/c1-3-19-16-12-14(8-9-15(16)18-2)13-17-10-6-4-5-7-11-17/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyYCJIOTWOCOEECC-UHFFFAOYSA-N
XLogP3.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane (CID 764455) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane is CCOc1cc(CN2CCCCCC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane?
The InChIKey is YCJIOTWOCOEECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-19-16-12-14(8-9-15(16)18-2)13-17-10-6-4-5-7-11-17/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane?
1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane has a molecular weight of 263.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]azepane is sourced from PubChem (CID 764455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).