3-Ethyl-3-n-butyl-12-phenyl-1-aza-1,5,9-cyclododecatriene (HCID 54523241)

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCC1(CC)C=NC(c2ccccc2)CC=CCCC=CC1
InChIKey: YRIHRVVAOVPALI-UHFFFAOYSA-N
Molecular formula: C23H33N
Average molar mass: 323.5 g/mol
Monoisotopic mass: 323.26130006

Names & identifiers

Preferred name: 3-Ethyl-3-n-butyl-12-phenyl-1-aza-1,5,9-cyclododecatriene
IUPAC: 11-butyl-11-ethyl-2-phenyl-1-azacyclododeca-4,8,12-triene

Names & synonyms

SCHEMBL11075228YRIHRVVAOVPALI-UHFFFAOYSA-N3-ethyl-3-n-butyl-12-phenyl-1-aza-1,5,9-cyclododecatriene3-n-butyl-3-ethyl-12-phenyl-1-aza-1,5,9-cyclododecatriene

Database identifiers

PubChem CID: 54523241

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 12.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 414

Related reactions

5 records

New reaction record

HRID 128048As reactantuspto-grants-1981_03

HRID 223645As productuspto-grants-1982_10

HRID 223646As reactantuspto-grants-1982_10

HRID 296258As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1277555As reactantuspto-grants-1981_07

Compound notes

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