1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one

C18H26ClNO2 — CID 19823641

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one
SMILESCOCCCC(=O)C(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H26ClNO2/c1-20(2)17(16(21)6-4-13-22-3)18(11-5-12-18)14-7-9-15(19)10-8-14/h7-10,17H,4-6,11-13H2,1-3H3
InChIKeyJVGSKXWHWHXPTF-UHFFFAOYSA-N
MW323.86 g/mol
LogP3.69
Rot. Bonds8

About 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one

1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one (PubChem CID 19823641) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one
PubChem CID19823641
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one
SMILESCOCCCC(=O)C(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H26ClNO2/c1-20(2)17(16(21)6-4-13-22-3)18(11-5-12-18)14-7-9-15(19)10-8-14/h7-10,17H,4-6,11-13H2,1-3H3
InChIKeyJVGSKXWHWHXPTF-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one (CID 19823641) is 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one is COCCCC(=O)C(N(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one?
The InChIKey is JVGSKXWHWHXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-20(2)17(16(21)6-4-13-22-3)18(11-5-12-18)14-7-9-15(19)10-8-14/h7-10,17H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one?
1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one has a molecular weight of 323.86 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methoxypentan-2-one is sourced from PubChem (CID 19823641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).