2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile

C27H31N3O2 — CID 20653361

IUPAC2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCN(CCOc1ccc(OC2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)c(C)c1
InChIInChI=1S/C27H31N3O2/c1-3-30(24-10-9-23(21(2)17-24)18-22(19-28)20-29)15-16-31-25-11-13-27(14-12-25)32-26-7-5-4-6-8-26/h9-14,17-18,26H,3-8,15-16H2,1-2H3
InChIKeyCZUYCELEUOYRCE-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.04
Rot. Bonds9

About 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile

2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile (PubChem CID 20653361) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
PubChem CID20653361
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCN(CCOc1ccc(OC2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)c(C)c1
InChIInChI=1S/C27H31N3O2/c1-3-30(24-10-9-23(21(2)17-24)18-22(19-28)20-29)15-16-31-25-11-13-27(14-12-25)32-26-7-5-4-6-8-26/h9-14,17-18,26H,3-8,15-16H2,1-2H3
InChIKeyCZUYCELEUOYRCE-UHFFFAOYSA-N
XLogP6.04
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile with MolForge

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Related Compounds

((4-((2-(4-Cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)malononitrile
CID 104687
Propanedinitrile, ((4-((2-(2-cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)-
CID 104688
1-(3-(4-Methoxyphenoxy)-3-phenylpropyl)-4-(2-methoxyphenyl)piperazine
CID 10574764
4-[2-(4-Chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524661
4-[2-(4-Cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524667
N-[4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524670
4-[2-[4-(3-Oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44529168
3-[4-[2-Cyanoethyl(methyl)amino]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile
CID 305296
US9809583, Example 11
CID 126600191
US9809583, Example 13
CID 126600254
Preparation of t-butyl(4-hydroxybenzyl)carbamate
CID 126600385
US9809583, Example 19
CID 126600415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile (CID 20653361) is 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile is CCN(CCOc1ccc(OC2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)c(C)c1.
What is the InChIKey of 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
The InChIKey is CZUYCELEUOYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-3-30(24-10-9-23(21(2)17-24)18-22(19-28)20-29)15-16-31-25-11-13-27(14-12-25)32-26-7-5-4-6-8-26/h9-14,17-18,26H,3-8,15-16H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile has a molecular weight of 429.56 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 20653361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).