2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile

C26H34N2O4 — CID 138402817

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C/C=N/CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C26H34N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,15-17,19H,7,12-14H2,1-6H3/b28-15+
InChIKeyXXOHTOUQUMEQLR-RWPZCVJISA-N
MW438.57 g/mol
LogP5.23
Rot. Bonds12

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile (PubChem CID 138402817) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
PubChem CID138402817
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C/C=N/CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C26H34N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,15-17,19H,7,12-14H2,1-6H3/b28-15+
InChIKeyXXOHTOUQUMEQLR-RWPZCVJISA-N
XLogP5.23
TPSA73.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.23
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

(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
CID 70442204
6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride
CID 173408302

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile (CID 138402817) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile is COc1ccc(C/C=N/CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile?
The InChIKey is XXOHTOUQUMEQLR-RWPZCVJISA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,15-17,19H,7,12-14H2,1-6H3/b28-15+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile has a molecular weight of 438.57 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 138402817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).