2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile

C27H31N3O — CID 88558858

IUPAC2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCN(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)(O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H31N3O/c1-4-30(26-15-12-24(20(2)16-26)17-21(18-28)19-29)27(3,31)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h10-17,22,31H,4-9H2,1-3H3
InChIKeyOPCVGFCSZPLQAF-UHFFFAOYSA-N
MW413.57 g/mol
LogP6.16
Rot. Bonds6

About 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile

2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile (PubChem CID 88558858) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
PubChem CID88558858
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCN(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)(O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H31N3O/c1-4-30(26-15-12-24(20(2)16-26)17-21(18-28)19-29)27(3,31)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h10-17,22,31H,4-9H2,1-3H3
InChIKeyOPCVGFCSZPLQAF-UHFFFAOYSA-N
XLogP6.16
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile (CID 88558858) is 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile is CCN(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)(O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
The InChIKey is OPCVGFCSZPLQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-4-30(26-15-12-24(20(2)16-26)17-21(18-28)19-29)27(3,31)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h10-17,22,31H,4-9H2,1-3H3.
What are the key properties of 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile?
2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile has a molecular weight of 413.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(4-cyclohexylphenyl)-1-hydroxyethyl]-ethylamino]-2-methylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 88558858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).