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

C32H37N3O3 — CID 22235385

IUPAC4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
SMILESCOc1ccc(OC(CCCN2C3CCC2CN(Cc2ccccc2)C3)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C32H37N3O3/c1-36-31-17-16-29(19-32(31)37-2)38-30(26-12-10-24(20-33)11-13-26)9-6-18-35-27-14-15-28(35)23-34(22-27)21-25-7-4-3-5-8-25/h3-5,7-8,10-13,16-17,19,27-28,30H,6,9,14-15,18,21-23H2,1-2H3
InChIKeyCVBUAQJKXJWCLD-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.82
Rot. Bonds11

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

4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile (PubChem CID 22235385) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
PubChem CID22235385
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
SMILESCOc1ccc(OC(CCCN2C3CCC2CN(Cc2ccccc2)C3)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C32H37N3O3/c1-36-31-17-16-29(19-32(31)37-2)38-30(26-12-10-24(20-33)11-13-26)9-6-18-35-27-14-15-28(35)23-34(22-27)21-25-7-4-3-5-8-25/h3-5,7-8,10-13,16-17,19,27-28,30H,6,9,14-15,18,21-23H2,1-2H3
InChIKeyCVBUAQJKXJWCLD-UHFFFAOYSA-N
XLogP5.82
TPSA57.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile with MolForge

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Related Compounds

2-[8-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 139987426
N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
CID 18541056
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile
CID 22235472
4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile
CID 129391063
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
CID 42867890
2-[8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 139987440
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
CID 22235625
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
8-[4-(4-cyanophenyl)-4-(4-hydroxyphenoxy)butyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235388
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235360

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile?
The IUPAC name of 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile (CID 22235385) is 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile?
The canonical SMILES for 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile is COc1ccc(OC(CCCN2C3CCC2CN(Cc2ccccc2)C3)c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile?
The InChIKey is CVBUAQJKXJWCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-36-31-17-16-29(19-32(31)37-2)38-30(26-12-10-24(20-33)11-13-26)9-6-18-35-27-14-15-28(35)23-34(22-27)21-25-7-4-3-5-8-25/h3-5,7-8,10-13,16-17,19,27-28,30H,6,9,14-15,18,21-23H2,1-2H3.
What are the key properties of 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile?
4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile has a molecular weight of 511.67 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile is sourced from PubChem (CID 22235385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).