2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

C21H20N2O — CID 3977368

IUPAC2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O/c22-16-19(21(24)18-7-3-1-4-8-18)15-17-9-11-20(12-10-17)23-13-5-2-6-14-23/h1,3-4,7-12,15H,2,5-6,13-14H2
InChIKeyBDLDQNZJMMKSBD-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.47
Rot. Bonds4

About 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 3977368) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID3977368
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O/c22-16-19(21(24)18-7-3-1-4-8-18)15-17-9-11-20(12-10-17)23-13-5-2-6-14-23/h1,3-4,7-12,15H,2,5-6,13-14H2
InChIKeyBDLDQNZJMMKSBD-UHFFFAOYSA-N
XLogP4.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile
CID 68689114
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 3977368) is 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is N#CC(=Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is BDLDQNZJMMKSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c22-16-19(21(24)18-7-3-1-4-8-18)15-17-9-11-20(12-10-17)23-13-5-2-6-14-23/h1,3-4,7-12,15H,2,5-6,13-14H2.
What are the key properties of 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 316.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3977368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).