5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile

C18H20ClN5 — CID 167927928

IUPAC5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCN(c1cccnn1)C1CCN(Cc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H20ClN5/c1-23(18-3-2-8-21-22-18)17-6-9-24(10-7-17)13-14-4-5-16(19)11-15(14)12-20/h2-5,8,11,17H,6-7,9-10,13H2,1H3
InChIKeyIMHZXDUDFPXDOP-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.10
Rot. Bonds4

About 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile

5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 167927928) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID167927928
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESCN(c1cccnn1)C1CCN(Cc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H20ClN5/c1-23(18-3-2-8-21-22-18)17-6-9-24(10-7-17)13-14-4-5-16(19)11-15(14)12-20/h2-5,8,11,17H,6-7,9-10,13H2,1H3
InChIKeyIMHZXDUDFPXDOP-UHFFFAOYSA-N
XLogP3.10
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 155976045
5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
CID 118537804
5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 124619037
N-[1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]piperidin-4-yl]-N-methylpyridazin-3-amine
CID 136548916
2,4-dichloro-N-[2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 86905185
N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-N-methylpyridin-2-amine
CID 155976215
N-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-methylpyridazin-3-amine
CID 133460399
1-(4-fluorophenyl)-2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]ethanol
CID 111105247
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]acetamide
CID 71878529
N-(3-cyanophenyl)-4-[methyl(pyridazin-3-yl)amino]piperidine-1-carboxamide
CID 84599104
1-(4-fluoro-2-methylphenyl)-2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]ethanol
CID 111565070
2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile
CID 154779916

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile (CID 167927928) is 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile is CN(c1cccnn1)C1CCN(Cc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is IMHZXDUDFPXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-23(18-3-2-8-21-22-18)17-6-9-24(10-7-17)13-14-4-5-16(19)11-15(14)12-20/h2-5,8,11,17H,6-7,9-10,13H2,1H3.
What are the key properties of 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile?
5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 341.85 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167927928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).