4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile

C22H25N3O — CID 139470898

IUPAC4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile
SMILESC[C@@H]1CN(CC/C=N/c2ccccc2-c2ccc(C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C22H25N3O/c1-17-15-25(16-18(2)26-17)13-5-12-24-22-7-4-3-6-21(22)20-10-8-19(14-23)9-11-20/h3-4,6-12,17-18H,5,13,15-16H2,1-2H3/b24-12+/t17-,18+
InChIKeyCOMHDOJUSAQGSF-JLKHPYNNSA-N
MW347.46 g/mol
LogP4.43
Rot. Bonds5

About 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile

4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile (PubChem CID 139470898) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile
PubChem CID139470898
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile
SMILESC[C@@H]1CN(CC/C=N/c2ccccc2-c2ccc(C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C22H25N3O/c1-17-15-25(16-18(2)26-17)13-5-12-24-22-7-4-3-6-21(22)20-10-8-19(14-23)9-11-20/h3-4,6-12,17-18H,5,13,15-16H2,1-2H3/b24-12+/t17-,18+
InChIKeyCOMHDOJUSAQGSF-JLKHPYNNSA-N
XLogP4.43
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile?
The IUPAC name of 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile (CID 139470898) is 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile is C[C@@H]1CN(CC/C=N/c2ccccc2-c2ccc(C#N)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile?
The InChIKey is COMHDOJUSAQGSF-JLKHPYNNSA-N. The full InChI is InChI=1S/C22H25N3O/c1-17-15-25(16-18(2)26-17)13-5-12-24-22-7-4-3-6-21(22)20-10-8-19(14-23)9-11-20/h3-4,6-12,17-18H,5,13,15-16H2,1-2H3/b24-12+/t17-,18+.
What are the key properties of 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile?
4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylideneamino]phenyl]benzonitrile is sourced from PubChem (CID 139470898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).