5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile

C21H22ClN3O2 — CID 133285979

IUPAC5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile
SMILESCC1CN(C(=O)c2ccc(CNc3ccc(Cl)cc3C#N)cc2)CC(C)O1
InChIInChI=1S/C21H22ClN3O2/c1-14-12-25(13-15(2)27-14)21(26)17-5-3-16(4-6-17)11-24-20-8-7-19(22)9-18(20)10-23/h3-9,14-15,24H,11-13H2,1-2H3
InChIKeyKZQQEYKIRQUNKX-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.07
Rot. Bonds4

About 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile

5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile (PubChem CID 133285979) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile
PubChem CID133285979
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile
SMILESCC1CN(C(=O)c2ccc(CNc3ccc(Cl)cc3C#N)cc2)CC(C)O1
InChIInChI=1S/C21H22ClN3O2/c1-14-12-25(13-15(2)27-14)21(26)17-5-3-16(4-6-17)11-24-20-8-7-19(22)9-18(20)10-23/h3-9,14-15,24H,11-13H2,1-2H3
InChIKeyKZQQEYKIRQUNKX-UHFFFAOYSA-N
XLogP4.07
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
2-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetonitrile
CID 82179212
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
3-chloro-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3549443
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133442800
2,6-dichloro-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 71881346
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(2,6-dimethylmorpholin-4-yl)-[4-[[(6-methylpyrimidin-4-yl)amino]methyl]phenyl]methanone
CID 133298921
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
(5-chloro-2-hydrazinylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960537

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile (CID 133285979) is 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile is CC1CN(C(=O)c2ccc(CNc3ccc(Cl)cc3C#N)cc2)CC(C)O1.
What is the InChIKey of 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile?
The InChIKey is KZQQEYKIRQUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-12-25(13-15(2)27-14)21(26)17-5-3-16(4-6-17)11-24-20-8-7-19(22)9-18(20)10-23/h3-9,14-15,24H,11-13H2,1-2H3.
What are the key properties of 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile?
5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile has a molecular weight of 383.88 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133285979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).