3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C24H24N8O — CID 169346235

IUPAC3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1)c1nn[nH]n1
InChIInChI=1S/C24H24N8O/c25-17-21(23-27-29-30-28-23)18-26-22-10-8-20(9-11-22)24(33)32-15-13-31(14-16-32)12-4-7-19-5-2-1-3-6-19/h1-11,18,26H,12-16H2,(H,27,28,29,30)
InChIKeySZOVIFXECOVYQS-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.65
Rot. Bonds7

About 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346235) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346235
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1)c1nn[nH]n1
InChIInChI=1S/C24H24N8O/c25-17-21(23-27-29-30-28-23)18-26-22-10-8-20(9-11-22)24(33)32-15-13-31(14-16-32)12-4-7-19-5-2-1-3-6-19/h1-11,18,26H,12-16H2,(H,27,28,29,30)
InChIKeySZOVIFXECOVYQS-UHFFFAOYSA-N
XLogP2.65
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 17200401
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
(E)-2-phenyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]ethenesulfonamide
CID 55349767
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169344039
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295151
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043130
N,N-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2422630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346235) is 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is SZOVIFXECOVYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c25-17-21(23-27-29-30-28-23)18-26-22-10-8-20(9-11-22)24(33)32-15-13-31(14-16-32)12-4-7-19-5-2-1-3-6-19/h1-11,18,26H,12-16H2,(H,27,28,29,30).
What are the key properties of 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 440.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).