2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile

C18H21ClN4O3 — CID 54495083

IUPAC2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile
SMILESCC(CCOc1ccc(Cl)nn1)NCC(O)COc1ccccc1C#N
InChIInChI=1S/C18H21ClN4O3/c1-13(8-9-25-18-7-6-17(19)22-23-18)21-11-15(24)12-26-16-5-3-2-4-14(16)10-20/h2-7,13,15,21,24H,8-9,11-12H2,1H3
InChIKeyXYMNSJUCROFBNB-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.19
Rot. Bonds10

About 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile

2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 54495083) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID54495083
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile
SMILESCC(CCOc1ccc(Cl)nn1)NCC(O)COc1ccccc1C#N
InChIInChI=1S/C18H21ClN4O3/c1-13(8-9-25-18-7-6-17(19)22-23-18)21-11-15(24)12-26-16-5-3-2-4-14(16)10-20/h2-7,13,15,21,24H,8-9,11-12H2,1H3
InChIKeyXYMNSJUCROFBNB-UHFFFAOYSA-N
XLogP2.19
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-chloropyridazin-3-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 10014778
4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 10093021
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 21434094
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride
CID 70466859
1-(2-chloro-3-methylphenoxy)-3-[[4-(6-chloropyridazin-3-yl)oxy-2-methylbutan-2-yl]amino]propan-2-ol
CID 10024779

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile (CID 54495083) is 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile is CC(CCOc1ccc(Cl)nn1)NCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is XYMNSJUCROFBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-13(8-9-25-18-7-6-17(19)22-23-18)21-11-15(24)12-26-16-5-3-2-4-14(16)10-20/h2-7,13,15,21,24H,8-9,11-12H2,1H3.
What are the key properties of 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile?
2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 376.84 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 54495083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).