(3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine

C16H25N — CID 134549524

IUPAC(3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine
SMILESCC/C1=C/C/N=C(CCC2CCC2C)\C=C/C1
InChIInChI=1S/C16H25N/c1-3-14-5-4-6-16(17-12-11-14)10-9-15-8-7-13(15)2/h4,6,11,13,15H,3,5,7-10,12H2,1-2H3/b6-4-,14-11-,17-16+
InChIKeyBUNIZXZGYOZPDJ-IIBLRJTKSA-N
MW231.38 g/mol
LogP4.55
Rot. Bonds4

About (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine

(3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine (PubChem CID 134549524) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine.

Molecular Properties

Compound Name(3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine
PubChem CID134549524
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine
SMILESCC/C1=C/C/N=C(CCC2CCC2C)\C=C/C1
InChIInChI=1S/C16H25N/c1-3-14-5-4-6-16(17-12-11-14)10-9-15-8-7-13(15)2/h4,6,11,13,15H,3,5,7-10,12H2,1-2H3/b6-4-,14-11-,17-16+
InChIKeyBUNIZXZGYOZPDJ-IIBLRJTKSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine?
The IUPAC name of (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine (CID 134549524) is (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine.
What is the SMILES notation for (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine?
The canonical SMILES for (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine is CC/C1=C/C/N=C(CCC2CCC2C)\C=C/C1.
What is the InChIKey of (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine?
The InChIKey is BUNIZXZGYOZPDJ-IIBLRJTKSA-N. The full InChI is InChI=1S/C16H25N/c1-3-14-5-4-6-16(17-12-11-14)10-9-15-8-7-13(15)2/h4,6,11,13,15H,3,5,7-10,12H2,1-2H3/b6-4-,14-11-,17-16+.
What are the key properties of (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine?
(3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine has a molecular weight of 231.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-4-ethyl-8-[2-(2-methylcyclobutyl)ethyl]-2,5-dihydroazocine is sourced from PubChem (CID 134549524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).