N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C22H19FN2O3 — CID 3104297

IUPACN-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2F)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H19FN2O3/c1-15-8-10-16(11-9-15)21(26)25-20(13-17-5-2-3-7-19(17)23)22(27)24-14-18-6-4-12-28-18/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyFKPDZFSYRMMSOK-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.81
Rot. Bonds6

About N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3104297) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID3104297
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC NameN-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2F)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H19FN2O3/c1-15-8-10-16(11-9-15)21(26)25-20(13-17-5-2-3-7-19(17)23)22(27)24-14-18-6-4-12-28-18/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyFKPDZFSYRMMSOK-UHFFFAOYSA-N
XLogP3.81
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739
N-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561
N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7262071
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 3104296
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7253672
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131809
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 3104297) is N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccccc2F)C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is FKPDZFSYRMMSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-15-8-10-16(11-9-15)21(26)25-20(13-17-5-2-3-7-19(17)23)22(27)24-14-18-6-4-12-28-18/h2-13H,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 378.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3104297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).