4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile

C28H31N3O — CID 67087168

IUPAC4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile
SMILESCC(C)c1cccc(N2CCN(Cc3ccccc3)CC2COc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H31N3O/c1-22(2)25-9-6-10-26(17-25)31-16-15-30(19-24-7-4-3-5-8-24)20-27(31)21-32-28-13-11-23(18-29)12-14-28/h3-14,17,22,27H,15-16,19-21H2,1-2H3
InChIKeyBJITWDSINAVUHY-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.45
Rot. Bonds7

About 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile

4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile (PubChem CID 67087168) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile
PubChem CID67087168
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile
SMILESCC(C)c1cccc(N2CCN(Cc3ccccc3)CC2COc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H31N3O/c1-22(2)25-9-6-10-26(17-25)31-16-15-30(19-24-7-4-3-5-8-24)20-27(31)21-32-28-13-11-23(18-29)12-14-28/h3-14,17,22,27H,15-16,19-21H2,1-2H3
InChIKeyBJITWDSINAVUHY-UHFFFAOYSA-N
XLogP5.45
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide
CID 67086831
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
1-benzyl-3-(3-propan-2-ylphenoxy)piperidine
CID 59734568
(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
CID 70849294
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4-(1,4-dibenzylpiperazin-2-yl)benzonitrile
CID 77150858
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
CID 22235385
7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001638

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile (CID 67087168) is 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile is CC(C)c1cccc(N2CCN(Cc3ccccc3)CC2COc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile?
The InChIKey is BJITWDSINAVUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-22(2)25-9-6-10-26(17-25)31-16-15-30(19-24-7-4-3-5-8-24)20-27(31)21-32-28-13-11-23(18-29)12-14-28/h3-14,17,22,27H,15-16,19-21H2,1-2H3.
What are the key properties of 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile?
4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile has a molecular weight of 425.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 67087168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).