5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile

C19H26ClN3O — CID 133447868

IUPAC5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile
SMILESCC1CN(CC2CCN(c3ccc(Cl)cc3C#N)CC2)CC(C)O1
InChIInChI=1S/C19H26ClN3O/c1-14-11-22(12-15(2)24-14)13-16-5-7-23(8-6-16)19-4-3-18(20)9-17(19)10-21/h3-4,9,14-16H,5-8,11-13H2,1-2H3
InChIKeyJVCPURYPHLWRIE-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.54
Rot. Bonds3

About 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile

5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile (PubChem CID 133447868) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile
PubChem CID133447868
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile
SMILESCC1CN(CC2CCN(c3ccc(Cl)cc3C#N)CC2)CC(C)O1
InChIInChI=1S/C19H26ClN3O/c1-14-11-22(12-15(2)24-14)13-16-5-7-23(8-6-16)19-4-3-18(20)9-17(19)10-21/h3-4,9,14-16H,5-8,11-13H2,1-2H3
InChIKeyJVCPURYPHLWRIE-UHFFFAOYSA-N
XLogP3.54
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898318
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 133331890
2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]aniline
CID 156796662
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63510514
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
CID 22228094
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile (CID 133447868) is 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile is CC1CN(CC2CCN(c3ccc(Cl)cc3C#N)CC2)CC(C)O1.
What is the InChIKey of 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is JVCPURYPHLWRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-14-11-22(12-15(2)24-14)13-16-5-7-23(8-6-16)19-4-3-18(20)9-17(19)10-21/h3-4,9,14-16H,5-8,11-13H2,1-2H3.
What are the key properties of 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile?
5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 347.89 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133447868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).