3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide

C21H23N5O3 — CID 71960490

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCNc2ccc(-n3cccc3)nn2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-28-17-7-5-16(15-18(17)29-2)6-10-21(27)23-12-11-22-19-8-9-20(25-24-19)26-13-3-4-14-26/h3-10,13-15H,11-12H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyDYIIFIFJUSBIKI-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.53
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide (PubChem CID 71960490) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
PubChem CID71960490
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCNc2ccc(-n3cccc3)nn2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-28-17-7-5-16(15-18(17)29-2)6-10-21(27)23-12-11-22-19-8-9-20(25-24-19)26-13-3-4-14-26/h3-10,13-15H,11-12H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyDYIIFIFJUSBIKI-UHFFFAOYSA-N
XLogP2.53
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71961268
(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-[2-(furan-3-yl)ethyl]prop-2-enamide
CID 90558341
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(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
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
(E)-3-(3,4-dimethoxyphenyl)-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)prop-2-enamide
CID 90569541
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
CID 55617873
3-(3-ethoxy-4-methoxyphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 78810296

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide (CID 71960490) is 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide is COc1ccc(C=CC(=O)NCCNc2ccc(-n3cccc3)nn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
The InChIKey is DYIIFIFJUSBIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-17-7-5-16(15-18(17)29-2)6-10-21(27)23-12-11-22-19-8-9-20(25-24-19)26-13-3-4-14-26/h3-10,13-15H,11-12H2,1-2H3,(H,22,24)(H,23,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 71960490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).