N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C22H20N2O4 — CID 1100481

IUPACN-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H20N2O4/c1-27-18-11-9-16(10-12-18)14-20(22(26)23-15-19-8-5-13-28-19)24-21(25)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)/b20-14+
InChIKeyVRGMECZPXVADJF-XSFVSMFZSA-N
MW376.41 g/mol
LogP3.38
Rot. Bonds7

About N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1100481) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1100481
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H20N2O4/c1-27-18-11-9-16(10-12-18)14-20(22(26)23-15-19-8-5-13-28-19)24-21(25)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)/b20-14+
InChIKeyVRGMECZPXVADJF-XSFVSMFZSA-N
XLogP3.38
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 1100481) is N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VRGMECZPXVADJF-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-18-11-9-16(10-12-18)14-20(22(26)23-15-19-8-5-13-28-19)24-21(25)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)/b20-14+.
What are the key properties of N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 376.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1100481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).