3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one

C20H24ClNO — CID 123162812

IUPAC3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one
SMILESCCCCc1ccc(Cl)c(C23NC2C3C2=C(C)C(=O)CCC2)c1
InChIInChI=1S/C20H24ClNO/c1-3-4-6-13-9-10-16(21)15(11-13)20-18(19(20)22-20)14-7-5-8-17(23)12(14)2/h9-11,18-19,22H,3-8H2,1-2H3
InChIKeyZRGUWKNESVFBGO-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.55
Rot. Bonds5

About 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one

3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 123162812) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one
PubChem CID123162812
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one
SMILESCCCCc1ccc(Cl)c(C23NC2C3C2=C(C)C(=O)CCC2)c1
InChIInChI=1S/C20H24ClNO/c1-3-4-6-13-9-10-16(21)15(11-13)20-18(19(20)22-20)14-7-5-8-17(23)12(14)2/h9-11,18-19,22H,3-8H2,1-2H3
InChIKeyZRGUWKNESVFBGO-UHFFFAOYSA-N
XLogP4.55
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one (CID 123162812) is 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one is CCCCc1ccc(Cl)c(C23NC2C3C2=C(C)C(=O)CCC2)c1.
What is the InChIKey of 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is ZRGUWKNESVFBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO/c1-3-4-6-13-9-10-16(21)15(11-13)20-18(19(20)22-20)14-7-5-8-17(23)12(14)2/h9-11,18-19,22H,3-8H2,1-2H3.
What are the key properties of 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one?
3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 329.87 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-butyl-2-chlorophenyl)-2-azabicyclo[1.1.0]butan-4-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123162812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).