2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile

C26H29N3O — CID 14473862

IUPAC2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile
SMILESCCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C26H29N3O/c1-2-29(25-12-8-21(9-13-25)18-22(19-27)20-28)16-17-30-26-14-10-24(11-15-26)23-6-4-3-5-7-23/h8-15,18,23H,2-7,16-17H2,1H3
InChIKeyVYCLRNVMBMDING-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.07
Rot. Bonds8

About 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile

2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile (PubChem CID 14473862) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile
PubChem CID14473862
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile
SMILESCCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C26H29N3O/c1-2-29(25-12-8-21(9-13-25)18-22(19-27)20-28)16-17-30-26-14-10-24(11-15-26)23-6-4-3-5-7-23/h8-15,18,23H,2-7,16-17H2,1H3
InChIKeyVYCLRNVMBMDING-UHFFFAOYSA-N
XLogP6.07
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile (CID 14473862) is 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile is CCN(CCOc1ccc(C2CCCCC2)cc1)c1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile?
The InChIKey is VYCLRNVMBMDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-2-29(25-12-8-21(9-13-25)18-22(19-27)20-28)16-17-30-26-14-10-24(11-15-26)23-6-4-3-5-7-23/h8-15,18,23H,2-7,16-17H2,1H3.
What are the key properties of 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile?
2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile has a molecular weight of 399.54 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 14473862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).