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

C18H25Cl2NO — CID 19823633

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one
SMILESCC(C)CC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C18H25Cl2NO/c1-12(2)10-16(22)17(21(3)4)18(8-5-9-18)13-6-7-14(19)15(20)11-13/h6-7,11-12,17H,5,8-10H2,1-4H3
InChIKeyJDTUDPWGZYNRTA-UHFFFAOYSA-N
MW342.31 g/mol
LogP4.96
Rot. Bonds6

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

1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one (PubChem CID 19823633) 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)-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one
PubChem CID19823633
Molecular FormulaC18H25Cl2NO
Molecular Weight342.31 g/mol
Exact Mass341.13
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one
SMILESCC(C)CC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C18H25Cl2NO/c1-12(2)10-16(22)17(21(3)4)18(8-5-9-18)13-6-7-14(19)15(20)11-13/h6-7,11-12,17H,5,8-10H2,1-4H3
InChIKeyJDTUDPWGZYNRTA-UHFFFAOYSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.96
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)-4-methylpentan-2-one?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one (CID 19823633) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one is CC(C)CC(=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)-4-methylpentan-2-one?
The InChIKey is JDTUDPWGZYNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO/c1-12(2)10-16(22)17(21(3)4)18(8-5-9-18)13-6-7-14(19)15(20)11-13/h6-7,11-12,17H,5,8-10H2,1-4H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-4-methylpentan-2-one has a molecular weight of 342.31 g/mol, XLogP of 4.96, 6 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)-4-methylpentan-2-one is sourced from PubChem (CID 19823633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).