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

C20H19BrN2 — CID 2915679

IUPAC2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN2/c21-19-6-4-5-17(14-19)18(15-22)13-16-7-9-20(10-8-16)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2
InChIKeyQMDIZODPFWBFHN-UHFFFAOYSA-N
MW367.29 g/mol
LogP5.50
Rot. Bonds3

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

2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 2915679) has the molecular formula C20H19BrN2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID2915679
Molecular FormulaC20H19BrN2
Molecular Weight367.29 g/mol
Exact Mass366.07
IUPAC Name2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN2/c21-19-6-4-5-17(14-19)18(15-22)13-16-7-9-20(10-8-16)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2
InChIKeyQMDIZODPFWBFHN-UHFFFAOYSA-N
XLogP5.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'stilbene', 'substructure': 'N/A'}

Analyze 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(E)-2-(3-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 126111804
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(E)-2-(2-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2219144
2-(2-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 974306
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(Z)-2-pyridin-2-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 38864631
1-(3-bromophenyl)pyrrolidine
CID 7016459
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 2915679) is 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is N#CC(=Cc1ccc(N2CCCCC2)cc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is QMDIZODPFWBFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2/c21-19-6-4-5-17(14-19)18(15-22)13-16-7-9-20(10-8-16)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2.
What are the key properties of 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 367.29 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2915679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).