4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile

C16H21N3O2 — CID 56796714

IUPAC4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
SMILESCN(CCC(=O)N1CCOCC1)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-18(13-15-4-2-14(12-17)3-5-15)7-6-16(20)19-8-10-21-11-9-19/h2-5H,6-11,13H2,1H3
InChIKeyZGMLSOVZCQCLTK-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.24
Rot. Bonds5

About 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile

4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile (PubChem CID 56796714) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
PubChem CID56796714
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
SMILESCN(CCC(=O)N1CCOCC1)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-18(13-15-4-2-14(12-17)3-5-15)7-6-16(20)19-8-10-21-11-9-19/h2-5H,6-11,13H2,1H3
InChIKeyZGMLSOVZCQCLTK-UHFFFAOYSA-N
XLogP1.24
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 23422467
3-(4-cyanophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 34469649
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
CID 94104022
N-methyl-4-[[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]methyl]benzamide
CID 120980533
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
2-(4-cyanophenoxy)-N-(3-morpholin-4-yl-3-oxopropyl)propanamide
CID 42951632
2-(2-chlorophenyl)sulfanyl-N-[(4-cyanophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 164905220
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(4-cyanophenyl)acetamide
CID 113135032
N-(4-ethylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113125340
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile (CID 56796714) is 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile is CN(CCC(=O)N1CCOCC1)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile?
The InChIKey is ZGMLSOVZCQCLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18(13-15-4-2-14(12-17)3-5-15)7-6-16(20)19-8-10-21-11-9-19/h2-5H,6-11,13H2,1H3.
What are the key properties of 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile?
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 56796714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).