4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile

C23H23ClN2O2 — CID 170398588

IUPAC4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile
SMILESCC(=O)c1ccc(OC2CCC3(CC2)CN(c2ccc(C#N)c(Cl)c2)C3)cc1
InChIInChI=1S/C23H23ClN2O2/c1-16(27)17-3-6-20(7-4-17)28-21-8-10-23(11-9-21)14-26(15-23)19-5-2-18(13-25)22(24)12-19/h2-7,12,21H,8-11,14-15H2,1H3
InChIKeyIEJAJEPLZTVIML-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.24
Rot. Bonds4

About 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile

4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile (PubChem CID 170398588) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile
PubChem CID170398588
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile
SMILESCC(=O)c1ccc(OC2CCC3(CC2)CN(c2ccc(C#N)c(Cl)c2)C3)cc1
InChIInChI=1S/C23H23ClN2O2/c1-16(27)17-3-6-20(7-4-17)28-21-8-10-23(11-9-21)14-26(15-23)19-5-2-18(13-25)22(24)12-19/h2-7,12,21H,8-11,14-15H2,1H3
InChIKeyIEJAJEPLZTVIML-UHFFFAOYSA-N
XLogP5.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile (CID 170398588) is 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile is CC(=O)c1ccc(OC2CCC3(CC2)CN(c2ccc(C#N)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile?
The InChIKey is IEJAJEPLZTVIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-16(27)17-3-6-20(7-4-17)28-21-8-10-23(11-9-21)14-26(15-23)19-5-2-18(13-25)22(24)12-19/h2-7,12,21H,8-11,14-15H2,1H3.
What are the key properties of 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile?
4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile has a molecular weight of 394.90 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-acetylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 170398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).