4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile

C23H33N3O4 — CID 163943927

IUPAC4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile
SMILESCOc1cc(/N=C/N2CCOCC2)c(C#N)cc1OCCCCCC1CCOCC1
InChIInChI=1S/C23H33N3O4/c1-27-22-16-21(25-18-26-8-13-29-14-9-26)20(17-24)15-23(22)30-10-4-2-3-5-19-6-11-28-12-7-19/h15-16,18-19H,2-14H2,1H3/b25-18+
InChIKeyRTLAFMRTPTXKBE-XIEYBQDHSA-N
MW415.53 g/mol
LogP3.92
Rot. Bonds10

About 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile

4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile (PubChem CID 163943927) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile
PubChem CID163943927
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile
SMILESCOc1cc(/N=C/N2CCOCC2)c(C#N)cc1OCCCCCC1CCOCC1
InChIInChI=1S/C23H33N3O4/c1-27-22-16-21(25-18-26-8-13-29-14-9-26)20(17-24)15-23(22)30-10-4-2-3-5-19-6-11-28-12-7-19/h15-16,18-19H,2-14H2,1H3/b25-18+
InChIKeyRTLAFMRTPTXKBE-XIEYBQDHSA-N
XLogP3.92
TPSA76.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.92
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrosobenzonitrile
CID 145493377
4-methoxy-2-(methylideneamino)-5-(3-morpholin-4-ylpropoxy)benzonitrile
CID 143013804
2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 22349664
6-methoxy-4-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 149186313
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2002008
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 84589683
1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile
CID 114192613
5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 67114576
4-(5-cyclohexylpentoxy)-3-methoxyaniline
CID 27225

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile?
The IUPAC name of 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile (CID 163943927) is 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile.
What is the SMILES notation for 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile?
The canonical SMILES for 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile is COc1cc(/N=C/N2CCOCC2)c(C#N)cc1OCCCCCC1CCOCC1.
What is the InChIKey of 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile?
The InChIKey is RTLAFMRTPTXKBE-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-27-22-16-21(25-18-26-8-13-29-14-9-26)20(17-24)15-23(22)30-10-4-2-3-5-19-6-11-28-12-7-19/h15-16,18-19H,2-14H2,1H3/b25-18+.
What are the key properties of 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile?
4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile has a molecular weight of 415.53 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(morpholin-4-ylmethylideneamino)-5-[5-(oxan-4-yl)pentoxy]benzonitrile is sourced from PubChem (CID 163943927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).