1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one

C18H25Cl2NO — CID 19823647

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one
SMILESCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C18H25Cl2NO/c1-4-5-7-16(22)17(21(2)3)18(10-6-11-18)13-8-9-14(19)15(20)12-13/h8-9,12,17H,4-7,10-11H2,1-3H3
InChIKeySGTHOFUDTJEIAS-UHFFFAOYSA-N
MW342.31 g/mol
LogP5.10
Rot. Bonds7

About 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one

1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one (PubChem CID 19823647) has the molecular formula C18H25Cl2NO and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one
PubChem CID19823647
Molecular FormulaC18H25Cl2NO
Molecular Weight342.31 g/mol
Exact Mass341.13
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one
SMILESCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C18H25Cl2NO/c1-4-5-7-16(22)17(21(2)3)18(10-6-11-18)13-8-9-14(19)15(20)12-13/h8-9,12,17H,4-7,10-11H2,1-3H3
InChIKeySGTHOFUDTJEIAS-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one (CID 19823647) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one is CCCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one?
The InChIKey is SGTHOFUDTJEIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO/c1-4-5-7-16(22)17(21(2)3)18(10-6-11-18)13-8-9-14(19)15(20)12-13/h8-9,12,17H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one has a molecular weight of 342.31 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)hexan-2-one is sourced from PubChem (CID 19823647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).