4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile

C18H20Cl2N4O3 — CID 10093021

IUPAC4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(COc1ccc(Cl)nn1)NCC(O)COc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H20Cl2N4O3/c1-18(2,11-27-17-6-5-16(20)23-24-17)22-9-14(25)10-26-15-7-13(19)4-3-12(15)8-21/h3-7,14,22,25H,9-11H2,1-2H3
InChIKeyZFHBFFMKDIFEDI-UHFFFAOYSA-N
MW411.29 g/mol
LogP2.84
Rot. Bonds9

About 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile

4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 10093021) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID10093021
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC Name4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(COc1ccc(Cl)nn1)NCC(O)COc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H20Cl2N4O3/c1-18(2,11-27-17-6-5-16(20)23-24-17)22-9-14(25)10-26-15-7-13(19)4-3-12(15)8-21/h3-7,14,22,25H,9-11H2,1-2H3
InChIKeyZFHBFFMKDIFEDI-UHFFFAOYSA-N
XLogP2.84
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2,5-dichlorophenoxy)propan-2-ol
CID 10047785
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54292465
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(3-ethylphenoxy)propan-2-ol
CID 88688024
2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile
CID 54495083
1-(2-chloro-3-methylphenoxy)-3-[[4-(6-chloropyridazin-3-yl)oxy-2-methylbutan-2-yl]amino]propan-2-ol
CID 10024779
4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141068
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281
1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
CID 54452826
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 70447903

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile (CID 10093021) is 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile is CC(C)(COc1ccc(Cl)nn1)NCC(O)COc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ZFHBFFMKDIFEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/c1-18(2,11-27-17-6-5-16(20)23-24-17)22-9-14(25)10-26-15-7-13(19)4-3-12(15)8-21/h3-7,14,22,25H,9-11H2,1-2H3.
What are the key properties of 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 411.29 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 10093021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).