4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol

C22H29NO2 — CID 155990791

IUPAC4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol
SMILESOC1(COc2ccccc2)CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H29NO2/c24-22(19-25-21-12-5-2-6-13-21)14-8-17-23(18-15-22)16-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,24H,7-8,11,14-19H2
InChIKeyGLEPMIGNCYVJNJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.92
Rot. Bonds7

About 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol

4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol (PubChem CID 155990791) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol.

Molecular Properties

Compound Name4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol
PubChem CID155990791
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol
SMILESOC1(COc2ccccc2)CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H29NO2/c24-22(19-25-21-12-5-2-6-13-21)14-8-17-23(18-15-22)16-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,24H,7-8,11,14-19H2
InChIKeyGLEPMIGNCYVJNJ-UHFFFAOYSA-N
XLogP3.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(2-phenylethyl)acetamide
CID 155991932
N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 110082027
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
4-methyl-1-(2-phenylethyl)azepan-4-ol
CID 107408153
4-(aminomethyl)-1-(2-phenoxyethyl)piperidin-4-ol
CID 95461531
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
CID 95707159
3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
CID 132772135
[4-(2-phenoxyethyl)-1-(2-phenylethyl)piperidin-4-yl]methanol
CID 126461306
4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-4-ol
CID 10892851
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 155991921

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol?
The IUPAC name of 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol (CID 155990791) is 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol.
What is the SMILES notation for 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol?
The canonical SMILES for 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol is OC1(COc2ccccc2)CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol?
The InChIKey is GLEPMIGNCYVJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c24-22(19-25-21-12-5-2-6-13-21)14-8-17-23(18-15-22)16-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,24H,7-8,11,14-19H2.
What are the key properties of 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol?
4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol has a molecular weight of 339.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol is sourced from PubChem (CID 155990791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).