methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate

C22H20N2O4 — CID 76857234

IUPACmethyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N(Cc2cccnc2)Cc2ccco2)cc1
InChIInChI=1S/C22H20N2O4/c1-27-22(26)19-9-6-17(7-10-19)8-11-21(25)24(16-20-5-3-13-28-20)15-18-4-2-12-23-14-18/h2-14H,15-16H2,1H3
InChIKeyJKNMJXXYKDBIEX-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.70
Rot. Bonds7

About methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 76857234) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID76857234
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N(Cc2cccnc2)Cc2ccco2)cc1
InChIInChI=1S/C22H20N2O4/c1-27-22(26)19-9-6-17(7-10-19)8-11-21(25)24(16-20-5-3-13-28-20)15-18-4-2-12-23-14-18/h2-14H,15-16H2,1H3
InChIKeyJKNMJXXYKDBIEX-UHFFFAOYSA-N
XLogP3.70
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate 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

N-(furan-2-ylmethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76857227
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75868911
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 99181591
(E)-N-benzyl-N-(furan-2-ylmethyl)-3-(4-methylphenyl)prop-2-enamide
CID 18830821
N-(furan-2-ylmethyl)-4-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 78843578
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78784142
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
(E)-3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 8834576
N-(furan-2-ylmethyl)-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 772554
(E)-3-(4-acetamidophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55900521
methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 34240809
N-(2-cyanoethyl)-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78805523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate (CID 76857234) is methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)N(Cc2cccnc2)Cc2ccco2)cc1.
What is the InChIKey of methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is JKNMJXXYKDBIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-22(26)19-9-6-17(7-10-19)8-11-21(25)24(16-20-5-3-13-28-20)15-18-4-2-12-23-14-18/h2-14H,15-16H2,1H3.
What are the key properties of methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 376.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 76857234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).