N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C21H20N2O6 — CID 1314897

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C21H20N2O6/c1-26-17-8-7-14(12-19(17)27-2)11-16(23-21(25)18-6-4-10-29-18)20(24)22-13-15-5-3-9-28-15/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)/b16-11+
InChIKeySIDYGPOOYGGCKA-LFIBNONCSA-N
MW396.40 g/mol
LogP2.98
Rot. Bonds8

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 1314897) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID1314897
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C21H20N2O6/c1-26-17-8-7-14(12-19(17)27-2)11-16(23-21(25)18-6-4-10-29-18)20(24)22-13-15-5-3-9-28-15/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)/b16-11+
InChIKeySIDYGPOOYGGCKA-LFIBNONCSA-N
XLogP2.98
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 1314897) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is SIDYGPOOYGGCKA-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-26-17-8-7-14(12-19(17)27-2)11-16(23-21(25)18-6-4-10-29-18)20(24)22-13-15-5-3-9-28-15/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)/b16-11+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 1314897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).