N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide

C18H17N3O2 — CID 102282464

IUPACN-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(=C(C#N)C#N)OC1(C)C
InChIInChI=1S/C18H17N3O2/c1-12-15(16(14(9-19)10-20)23-18(12,2)3)17(22)21-11-13-7-5-4-6-8-13/h4-8H,11H2,1-3H3,(H,21,22)
InChIKeyRCEJQXIYCKKKBZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.73
Rot. Bonds3

About N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide

N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide (PubChem CID 102282464) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide
PubChem CID102282464
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(=C(C#N)C#N)OC1(C)C
InChIInChI=1S/C18H17N3O2/c1-12-15(16(14(9-19)10-20)23-18(12,2)3)17(22)21-11-13-7-5-4-6-8-13/h4-8H,11H2,1-3H3,(H,21,22)
InChIKeyRCEJQXIYCKKKBZ-UHFFFAOYSA-N
XLogP2.73
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide 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

(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
N-benzyl-5-methyl-2,2-diphenyl-3H-furan-4-carboxamide
CID 10642847
(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
CID 121011656
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide
CID 146025184
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide?
The IUPAC name of N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide (CID 102282464) is N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide.
What is the SMILES notation for N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide?
The canonical SMILES for N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(=C(C#N)C#N)OC1(C)C.
What is the InChIKey of N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide?
The InChIKey is RCEJQXIYCKKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-15(16(14(9-19)10-20)23-18(12,2)3)17(22)21-11-13-7-5-4-6-8-13/h4-8H,11H2,1-3H3,(H,21,22).
What are the key properties of N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide?
N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide is sourced from PubChem (CID 102282464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).