3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile

C23H19N3O2 — CID 6391917

IUPAC3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C23H19N3O2/c24-12-4-14-26(15-5-13-25)21-10-8-18(9-11-21)16-20-17-22(28-23(20)27)19-6-2-1-3-7-19/h1-3,6-11,16-17H,4-5,14-15H2/b20-16-
InChIKeyJITIWWAVXFZXIM-SILNSSARSA-N
MW369.42 g/mol
LogP4.30
Rot. Bonds7

About 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile (PubChem CID 6391917) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile
PubChem CID6391917
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C23H19N3O2/c24-12-4-14-26(15-5-13-25)21-10-8-18(9-11-21)16-20-17-22(28-23(20)27)19-6-2-1-3-7-19/h1-3,6-11,16-17H,4-5,14-15H2/b20-16-
InChIKeyJITIWWAVXFZXIM-SILNSSARSA-N
XLogP4.30
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile (CID 6391917) is 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile is N#CCCN(CCC#N)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile?
The InChIKey is JITIWWAVXFZXIM-SILNSSARSA-N. The full InChI is InChI=1S/C23H19N3O2/c24-12-4-14-26(15-5-13-25)21-10-8-18(9-11-21)16-20-17-22(28-23(20)27)19-6-2-1-3-7-19/h1-3,6-11,16-17H,4-5,14-15H2/b20-16-.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile has a molecular weight of 369.42 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]anilino]propanenitrile is sourced from PubChem (CID 6391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).