4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile

C22H31N3O4 — CID 55831917

IUPAC4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCC1CN(C(=O)C2CCN(CC(O)COc3ccc(C#N)cc3)CC2)CC(C)O1
InChIInChI=1S/C22H31N3O4/c1-16-12-25(13-17(2)29-16)22(27)19-7-9-24(10-8-19)14-20(26)15-28-21-5-3-18(11-23)4-6-21/h3-6,16-17,19-20,26H,7-10,12-15H2,1-2H3
InChIKeyYYJJNFNKJZXZIN-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.65
Rot. Bonds6

About 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile

4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 55831917) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID55831917
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCC1CN(C(=O)C2CCN(CC(O)COc3ccc(C#N)cc3)CC2)CC(C)O1
InChIInChI=1S/C22H31N3O4/c1-16-12-25(13-17(2)29-16)22(27)19-7-9-24(10-8-19)14-20(26)15-28-21-5-3-18(11-23)4-6-21/h3-6,16-17,19-20,26H,7-10,12-15H2,1-2H3
InChIKeyYYJJNFNKJZXZIN-UHFFFAOYSA-N
XLogP1.65
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 110882103
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277217
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 124765058
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone chloride
CID 53313566

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 55831917) is 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile is CC1CN(C(=O)C2CCN(CC(O)COc3ccc(C#N)cc3)CC2)CC(C)O1.
What is the InChIKey of 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is YYJJNFNKJZXZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16-12-25(13-17(2)29-16)22(27)19-7-9-24(10-8-19)14-20(26)15-28-21-5-3-18(11-23)4-6-21/h3-6,16-17,19-20,26H,7-10,12-15H2,1-2H3.
What are the key properties of 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55831917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).