N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide

C22H20N2O3 — CID 51045899

IUPACN-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(NC(=O)c3ccco3)cc2)cc1C
InChIInChI=1S/C22H20N2O3/c1-15-5-6-17(14-16(15)2)20(25)11-12-23-18-7-9-19(10-8-18)24-22(26)21-4-3-13-27-21/h3-14,23H,1-2H3,(H,24,26)/b12-11+
InChIKeyXWSQHUGAQKXRIH-VAWYXSNFSA-N
MW360.41 g/mol
LogP4.96
Rot. Bonds6

About N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide

N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide (PubChem CID 51045899) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
PubChem CID51045899
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(NC(=O)c3ccco3)cc2)cc1C
InChIInChI=1S/C22H20N2O3/c1-15-5-6-17(14-16(15)2)20(25)11-12-23-18-7-9-19(10-8-18)24-22(26)21-4-3-13-27-21/h3-14,23H,1-2H3,(H,24,26)/b12-11+
InChIKeyXWSQHUGAQKXRIH-VAWYXSNFSA-N
XLogP4.96
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 761866
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8909413
(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881
N-[2-chloro-4-[(3,4-dimethylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1365415
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 2247349
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
N-[4-[(2-methylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 872367
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxamide
CID 53324776

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide (CID 51045899) is N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)/C=C/Nc2ccc(NC(=O)c3ccco3)cc2)cc1C.
What is the InChIKey of N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is XWSQHUGAQKXRIH-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15-5-6-17(14-16(15)2)20(25)11-12-23-18-7-9-19(10-8-18)24-22(26)21-4-3-13-27-21/h3-14,23H,1-2H3,(H,24,26)/b12-11+.
What are the key properties of N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide?
N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 51045899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).