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

C21H21N3O — CID 75127203

IUPAC4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)C=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H21N3O/c22-16-19-6-8-20(9-7-19)17-23-12-14-24(15-13-23)21(25)11-10-18-4-2-1-3-5-18/h1-11H,12-15,17H2
InChIKeyYDBHXHYZIJPUOG-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.92
Rot. Bonds4

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

4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 75127203) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID75127203
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)C=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H21N3O/c22-16-19-6-8-20(9-7-19)17-23-12-14-24(15-13-23)21(25)11-10-18-4-2-1-3-5-18/h1-11H,12-15,17H2
InChIKeyYDBHXHYZIJPUOG-UHFFFAOYSA-N
XLogP2.92
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
4-[[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277949
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile (CID 75127203) is 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)C=Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is YDBHXHYZIJPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-16-19-6-8-20(9-7-19)17-23-12-14-24(15-13-23)21(25)11-10-18-4-2-1-3-5-18/h1-11H,12-15,17H2.
What are the key properties of 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75127203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).