N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide

C21H19N3O3 — CID 5441735

IUPACN-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H19N3O3/c1-15-6-8-17(9-7-15)20(25)24-19(12-16-4-2-10-22-13-16)21(26)23-14-18-5-3-11-27-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-12+
InChIKeyFEYUWEGZZVVXSV-XDHOZWIPSA-N
MW361.40 g/mol
LogP3.07
Rot. Bonds6

About N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 5441735) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID5441735
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H19N3O3/c1-15-6-8-17(9-7-15)20(25)24-19(12-16-4-2-10-22-13-16)21(26)23-14-18-5-3-11-27-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-12+
InChIKeyFEYUWEGZZVVXSV-XDHOZWIPSA-N
XLogP3.07
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.07
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)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide (CID 5441735) is N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is FEYUWEGZZVVXSV-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-15-6-8-17(9-7-15)20(25)24-19(12-16-4-2-10-22-13-16)21(26)23-14-18-5-3-11-27-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-12+.
What are the key properties of N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 361.40 g/mol, XLogP of 3.07, 6 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)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 5441735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).