4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile

C16H21N3O3 — CID 143013804

IUPAC4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESC=Nc1cc(OC)c(OCCCN2CCOCC2)cc1C#N
InChIInChI=1S/C16H21N3O3/c1-18-14-11-15(20-2)16(10-13(14)12-17)22-7-3-4-19-5-8-21-9-6-19/h10-11H,1,3-9H2,2H3
InChIKeyZZSUFJGVTHJCMZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.00
Rot. Bonds7

About 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile

4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile (PubChem CID 143013804) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
PubChem CID143013804
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESC=Nc1cc(OC)c(OCCCN2CCOCC2)cc1C#N
InChIInChI=1S/C16H21N3O3/c1-18-14-11-15(20-2)16(10-13(14)12-17)22-7-3-4-19-5-8-21-9-6-19/h10-11H,1,3-9H2,2H3
InChIKeyZZSUFJGVTHJCMZ-UHFFFAOYSA-N
XLogP2.00
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrosobenzonitrile
CID 145493377
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
6-methoxy-4-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 149186313
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
2-amino-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 174668290
4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile
CID 163943927
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
4-[3-(2-chloro-6-methoxyquinolin-7-yl)oxypropyl]morpholine
CID 141264542
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055
methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
CID 101199441

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile?
The IUPAC name of 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile (CID 143013804) is 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile?
The canonical SMILES for 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile is C=Nc1cc(OC)c(OCCCN2CCOCC2)cc1C#N.
What is the InChIKey of 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile?
The InChIKey is ZZSUFJGVTHJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18-14-11-15(20-2)16(10-13(14)12-17)22-7-3-4-19-5-8-21-9-6-19/h10-11H,1,3-9H2,2H3.
What are the key properties of 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile?
4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile has a molecular weight of 303.36 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile is sourced from PubChem (CID 143013804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).