3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile

C21H23N3 — CID 23965850

IUPAC3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3/c22-17-20-8-4-9-21(16-20)18-24-14-12-23(13-15-24)11-5-10-19-6-2-1-3-7-19/h1-10,16H,11-15,18H2
InChIKeyQFLSKQBBFJVPAD-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.39
Rot. Bonds5

About 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile

3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 23965850) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID23965850
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(CC=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3/c22-17-20-8-4-9-21(16-20)18-24-14-12-23(13-15-24)11-5-10-19-6-2-1-3-7-19/h1-10,16H,11-15,18H2
InChIKeyQFLSKQBBFJVPAD-UHFFFAOYSA-N
XLogP3.39
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
1-(naphthalen-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377016
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
1-[(3-bromo-4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1069664
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-enenitrile
CID 3451915

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile (CID 23965850) is 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(CC=Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is QFLSKQBBFJVPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c22-17-20-8-4-9-21(16-20)18-24-14-12-23(13-15-24)11-5-10-19-6-2-1-3-7-19/h1-10,16H,11-15,18H2.
What are the key properties of 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile?
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23965850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).