2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile

C24H27N3O — CID 88573719

IUPAC2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCCC(OC)(c1ccccc1)N(CC)c1ccc(C=C(C#N)C#N)c(C)c1
InChIInChI=1S/C24H27N3O/c1-5-14-24(28-4,22-10-8-7-9-11-22)27(6-2)23-13-12-21(19(3)15-23)16-20(17-25)18-26/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyVSNNXINLHCGRDQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.55
Rot. Bonds8

About 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile

2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile (PubChem CID 88573719) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile
PubChem CID88573719
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCCC(OC)(c1ccccc1)N(CC)c1ccc(C=C(C#N)C#N)c(C)c1
InChIInChI=1S/C24H27N3O/c1-5-14-24(28-4,22-10-8-7-9-11-22)27(6-2)23-13-12-21(19(3)15-23)16-20(17-25)18-26/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyVSNNXINLHCGRDQ-UHFFFAOYSA-N
XLogP5.55
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.55
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile (CID 88573719) is 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile is CCCC(OC)(c1ccccc1)N(CC)c1ccc(C=C(C#N)C#N)c(C)c1.
What is the InChIKey of 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The InChIKey is VSNNXINLHCGRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-5-14-24(28-4,22-10-8-7-9-11-22)27(6-2)23-13-12-21(19(3)15-23)16-20(17-25)18-26/h7-13,15-16H,5-6,14H2,1-4H3.
What are the key properties of 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile has a molecular weight of 373.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 88573719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).