3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide

C18H21N3O4 — CID 91939092

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCn2nc(C)ccc2=O)cc1OC
InChIInChI=1S/C18H21N3O4/c1-13-4-9-18(23)21(20-13)11-10-19-17(22)8-6-14-5-7-15(24-2)16(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,22)
InChIKeyNPOJFWLLFNWYFE-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.40
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide (PubChem CID 91939092) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
PubChem CID91939092
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCn2nc(C)ccc2=O)cc1OC
InChIInChI=1S/C18H21N3O4/c1-13-4-9-18(23)21(20-13)11-10-19-17(22)8-6-14-5-7-15(24-2)16(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,22)
InChIKeyNPOJFWLLFNWYFE-UHFFFAOYSA-N
XLogP1.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 122277863
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]prop-2-enamide
CID 51124333
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide
CID 55744577
3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71961268
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 42392007
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(furan-3-yl)ethyl]prop-2-enamide
CID 90558341

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide (CID 91939092) is 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide is COc1ccc(C=CC(=O)NCCn2nc(C)ccc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is NPOJFWLLFNWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-4-9-18(23)21(20-13)11-10-19-17(22)8-6-14-5-7-15(24-2)16(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 91939092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).