3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide

C18H22N4O3 — CID 71961268

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCNc2ccc(C)nn2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-13-4-8-17(22-21-13)19-10-11-20-18(23)9-6-14-5-7-15(24-2)16(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyOXVRNSIZDXJEOR-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.04
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide (PubChem CID 71961268) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
PubChem CID71961268
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCNc2ccc(C)nn2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-13-4-8-17(22-21-13)19-10-11-20-18(23)9-6-14-5-7-15(24-2)16(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyOXVRNSIZDXJEOR-UHFFFAOYSA-N
XLogP2.04
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71960490
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
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
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
CID 55617873
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide (CID 71961268) is 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide is COc1ccc(C=CC(=O)NCCNc2ccc(C)nn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The InChIKey is OXVRNSIZDXJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-4-8-17(22-21-13)19-10-11-20-18(23)9-6-14-5-7-15(24-2)16(12-14)25-3/h4-9,12H,10-11H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 71961268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).