4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile

C23H27N3O2 — CID 22235472

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile
SMILESN#Cc1ccc(C(CCCN2C3CCC2CNC3)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C23H27N3O2/c24-14-17-3-5-18(6-4-17)23(28-22-11-9-21(27)10-12-22)2-1-13-26-19-7-8-20(26)16-25-15-19/h3-6,9-12,19-20,23,25,27H,1-2,7-8,13,15-16H2
InChIKeyQTESLLHWPGIMEQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.60
Rot. Bonds7

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile (PubChem CID 22235472) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile
PubChem CID22235472
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile
SMILESN#Cc1ccc(C(CCCN2C3CCC2CNC3)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C23H27N3O2/c24-14-17-3-5-18(6-4-17)23(28-22-11-9-21(27)10-12-22)2-1-13-26-19-7-8-20(26)16-25-15-19/h3-6,9-12,19-20,23,25,27H,1-2,7-8,13,15-16H2
InChIKeyQTESLLHWPGIMEQ-UHFFFAOYSA-N
XLogP3.60
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile (CID 22235472) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile is N#Cc1ccc(C(CCCN2C3CCC2CNC3)Oc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile?
The InChIKey is QTESLLHWPGIMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c24-14-17-3-5-18(6-4-17)23(28-22-11-9-21(27)10-12-22)2-1-13-26-19-7-8-20(26)16-25-15-19/h3-6,9-12,19-20,23,25,27H,1-2,7-8,13,15-16H2.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile?
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile is sourced from PubChem (CID 22235472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).