3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

C21H24ClN5 — CID 166548851

IUPAC3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC=C(Cl)/C=c1/c(NCc2cccc(C#N)c2C)nnc(CN(C)C)/c1=C/C
InChIInChI=1S/C21H24ClN5/c1-6-18-19(10-14(2)22)21(26-25-20(18)13-27(4)5)24-12-17-9-7-8-16(11-23)15(17)3/h6-10H,2,12-13H2,1,3-5H3,(H,24,26)/b18-6+,19-10+
InChIKeyCFFBGRJGEYLURR-AQCWOHNPSA-N
MW381.91 g/mol
LogP2.66
Rot. Bonds6

About 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 166548851) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID166548851
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC Name3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC=C(Cl)/C=c1/c(NCc2cccc(C#N)c2C)nnc(CN(C)C)/c1=C/C
InChIInChI=1S/C21H24ClN5/c1-6-18-19(10-14(2)22)21(26-25-20(18)13-27(4)5)24-12-17-9-7-8-16(11-23)15(17)3/h6-10H,2,12-13H2,1,3-5H3,(H,24,26)/b18-6+,19-10+
InChIKeyCFFBGRJGEYLURR-AQCWOHNPSA-N
XLogP2.66
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548556
3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548828
3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548549
3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548718
3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile
CID 163977319
2-[(2-hydroxyphenyl)methylamino]pyridine-3-carbonitrile
CID 113228777
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
CID 166548687
2-[2-[(2-cyanophenyl)methylamino]phenyl]-N,N-dimethylacetamide
CID 47077678
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
CID 166548633
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (CID 166548851) is 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is C=C(Cl)/C=c1/c(NCc2cccc(C#N)c2C)nnc(CN(C)C)/c1=C/C.
What is the InChIKey of 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is CFFBGRJGEYLURR-AQCWOHNPSA-N. The full InChI is InChI=1S/C21H24ClN5/c1-6-18-19(10-14(2)22)21(26-25-20(18)13-27(4)5)24-12-17-9-7-8-16(11-23)15(17)3/h6-10H,2,12-13H2,1,3-5H3,(H,24,26)/b18-6+,19-10+.
What are the key properties of 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 381.91 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).