6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane

C14H21NO3 — CID 82297834

IUPAC6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane
SMILESCOc1ccc(OC)c(CC2CNCCOC2)c1
InChIInChI=1S/C14H21NO3/c1-16-13-3-4-14(17-2)12(8-13)7-11-9-15-5-6-18-10-11/h3-4,8,11,15H,5-7,9-10H2,1-2H3
InChIKeyPNJAJFQDBLHYEM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds4

About 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane

6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane (PubChem CID 82297834) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane
PubChem CID82297834
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane
SMILESCOc1ccc(OC)c(CC2CNCCOC2)c1
InChIInChI=1S/C14H21NO3/c1-16-13-3-4-14(17-2)12(8-13)7-11-9-15-5-6-18-10-11/h3-4,8,11,15H,5-7,9-10H2,1-2H3
InChIKeyPNJAJFQDBLHYEM-UHFFFAOYSA-N
XLogP1.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 84786963
3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413184
3-[(6-methoxy-1,3-dihydro-2-benzofuran-5-yl)methyl]piperidine
CID 117371537
3-[(2-methoxy-5-methylphenyl)methyl]morpholine
CID 82286569
3-[(5-fluoro-2-methoxyphenyl)methyl]morpholine
CID 82287541
5-methoxy-2-(pyrrolidin-3-ylmethyl)aniline
CID 105459503
3-[(5-chloro-2-methoxyphenyl)methyl]morpholine
CID 82293165
(1R)-2-(2,5-dimethoxyphenyl)-1-[(2R)-morpholin-2-yl]-1-phenylethanol
CID 159038319
6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane
CID 82301345
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916
4-methoxy-3-(morpholin-2-ylmethyl)aniline;hydrochloride
CID 70130204
4-[[2-methoxy-5-(oxan-4-yl)phenyl]methyl]piperidine
CID 117467793

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane?
The IUPAC name of 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane (CID 82297834) is 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane.
What is the SMILES notation for 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane?
The canonical SMILES for 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane is COc1ccc(OC)c(CC2CNCCOC2)c1.
What is the InChIKey of 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane?
The InChIKey is PNJAJFQDBLHYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-16-13-3-4-14(17-2)12(8-13)7-11-9-15-5-6-18-10-11/h3-4,8,11,15H,5-7,9-10H2,1-2H3.
What are the key properties of 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane?
6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane has a molecular weight of 251.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethoxyphenyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 82297834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).