N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine

C24H40N2 — CID 146208329

IUPACN-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine
SMILESC/C(CCCCCCC1CCCC1)=N\C1=C(CCN2CCC2)CCC=C1
InChIInChI=1S/C24H40N2/c1-21(11-4-2-3-5-12-22-13-6-7-14-22)25-24-16-9-8-15-23(24)17-20-26-18-10-19-26/h9,16,22H,2-8,10-15,17-20H2,1H3/b25-21+
InChIKeyIDJAICLBPGAKPL-NJNXFGOHSA-N
MW356.60 g/mol
LogP6.68
Rot. Bonds11

About N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine

N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine (PubChem CID 146208329) has the molecular formula C24H40N2 and a molecular weight of 356.60 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine
PubChem CID146208329
Molecular FormulaC24H40N2
Molecular Weight356.60 g/mol
Exact Mass356.32
IUPAC NameN-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine
SMILESC/C(CCCCCCC1CCCC1)=N\C1=C(CCN2CCC2)CCC=C1
InChIInChI=1S/C24H40N2/c1-21(11-4-2-3-5-12-22-13-6-7-14-22)25-24-16-9-8-15-23(24)17-20-26-18-10-19-26/h9,16,22H,2-8,10-15,17-20H2,1H3/b25-21+
InChIKeyIDJAICLBPGAKPL-NJNXFGOHSA-N
XLogP6.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine?
The IUPAC name of N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine (CID 146208329) is N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine.
What is the SMILES notation for N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine?
The canonical SMILES for N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine is C/C(CCCCCCC1CCCC1)=N\C1=C(CCN2CCC2)CCC=C1.
What is the InChIKey of N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine?
The InChIKey is IDJAICLBPGAKPL-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H40N2/c1-21(11-4-2-3-5-12-22-13-6-7-14-22)25-24-16-9-8-15-23(24)17-20-26-18-10-19-26/h9,16,22H,2-8,10-15,17-20H2,1H3/b25-21+.
What are the key properties of N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine?
N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine has a molecular weight of 356.60 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azetidin-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]-8-cyclopentyloctan-2-imine is sourced from PubChem (CID 146208329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).