1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol

C21H27NO2 — CID 77106787

IUPAC1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol
SMILESCCC1(c2cccc(O)c2)CN(Cc2ccccc2)CCCC1O
InChIInChI=1S/C21H27NO2/c1-2-21(18-10-6-11-19(23)14-18)16-22(13-7-12-20(21)24)15-17-8-4-3-5-9-17/h3-6,8-11,14,20,23-24H,2,7,12-13,15-16H2,1H3
InChIKeyJSPNTCSJLBXZDC-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.70
Rot. Bonds4

About 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol

1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol (PubChem CID 77106787) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol.

Molecular Properties

Compound Name1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol
PubChem CID77106787
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol
SMILESCCC1(c2cccc(O)c2)CN(Cc2ccccc2)CCCC1O
InChIInChI=1S/C21H27NO2/c1-2-21(18-10-6-11-19(23)14-18)16-22(13-7-12-20(21)24)15-17-8-4-3-5-9-17/h3-6,8-11,14,20,23-24H,2,7,12-13,15-16H2,1H3
InChIKeyJSPNTCSJLBXZDC-UHFFFAOYSA-N
XLogP3.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol?
The IUPAC name of 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol (CID 77106787) is 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol.
What is the SMILES notation for 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol?
The canonical SMILES for 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol is CCC1(c2cccc(O)c2)CN(Cc2ccccc2)CCCC1O.
What is the InChIKey of 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol?
The InChIKey is JSPNTCSJLBXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-21(18-10-6-11-19(23)14-18)16-22(13-7-12-20(21)24)15-17-8-4-3-5-9-17/h3-6,8-11,14,20,23-24H,2,7,12-13,15-16H2,1H3.
What are the key properties of 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol?
1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol has a molecular weight of 325.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol is sourced from PubChem (CID 77106787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).