6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one

C18H25Cl2NO — CID 19823683

IUPAC6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one
SMILESCC(=O)CCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C18H25Cl2NO/c1-13(22)6-4-7-17(21(2)3)18(10-5-11-18)14-8-9-15(19)16(20)12-14/h8-9,12,17H,4-7,10-11H2,1-3H3
InChIKeyIVNQXOZVAJHPRU-UHFFFAOYSA-N
MW342.31 g/mol
LogP5.10
Rot. Bonds7

About 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one

6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one (PubChem CID 19823683) has the molecular formula C18H25Cl2NO and a molecular weight of 342.31 g/mol. Its IUPAC name is 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one.

Molecular Properties

Compound Name6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one
PubChem CID19823683
Molecular FormulaC18H25Cl2NO
Molecular Weight342.31 g/mol
Exact Mass341.13
IUPAC Name6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one
SMILESCC(=O)CCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C18H25Cl2NO/c1-13(22)6-4-7-17(21(2)3)18(10-5-11-18)14-8-9-15(19)16(20)12-14/h8-9,12,17H,4-7,10-11H2,1-3H3
InChIKeyIVNQXOZVAJHPRU-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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Related Compounds

4-(3,4-Dichlorophenyl)-4-(dimethylamino)cyclohexanone
CID 12595651
2-(3,4-Dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 12612284
4-(3,4-Dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one
CID 58954858
1-(3,4-Dichlorophenyl)-4-((dimethylamino)methyl) 1-nonen-3-one
CID 6440102
Chlorosibutramine
CID 13083282
1-[1-(3,4-Dichlorophenyl)cyclobutyl]-2-[3-(dimethylamino) propylthio]ethanone
CID 9863685
Chloro-sibutramine hydrochloride
CID 13083283
Chlorosipentramine
CID 172232171
2-[(2E)-3-(3,4-Dichlorophenyl)prop-2-enoyl]-N,N,N-trimethylheptan-1-aminium iodide
CID 24195484
(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride
CID 54612497
1-[1-(3,4-Dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone
CID 9820923
1-[(2S,3R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10268225

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one?
The IUPAC name of 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one (CID 19823683) is 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one.
What is the SMILES notation for 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one?
The canonical SMILES for 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one is CC(=O)CCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one?
The InChIKey is IVNQXOZVAJHPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO/c1-13(22)6-4-7-17(21(2)3)18(10-5-11-18)14-8-9-15(19)16(20)12-14/h8-9,12,17H,4-7,10-11H2,1-3H3.
What are the key properties of 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one?
6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(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 6-[1-(3,4-dichlorophenyl)cyclobutyl]-6-(dimethylamino)hexan-2-one is sourced from PubChem (CID 19823683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).