9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione

C21H29Cl2NO2 — CID 19823666

IUPAC9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione
SMILESCC(=O)CCC(=O)CCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H29Cl2NO2/c1-15(25)8-10-17(26)6-4-7-20(24(2)3)21(12-5-13-21)16-9-11-18(22)19(23)14-16/h9,11,14,20H,4-8,10,12-13H2,1-3H3
InChIKeyVIHIISXMDGYTPG-UHFFFAOYSA-N
MW398.37 g/mol
LogP5.45
Rot. Bonds10

About 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione

9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione (PubChem CID 19823666) has the molecular formula C21H29Cl2NO2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione.

Molecular Properties

Compound Name9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione
PubChem CID19823666
Molecular FormulaC21H29Cl2NO2
Molecular Weight398.37 g/mol
Exact Mass397.16
IUPAC Name9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione
SMILESCC(=O)CCC(=O)CCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H29Cl2NO2/c1-15(25)8-10-17(26)6-4-7-20(24(2)3)21(12-5-13-21)16-9-11-18(22)19(23)14-16/h9,11,14,20H,4-8,10,12-13H2,1-3H3
InChIKeyVIHIISXMDGYTPG-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
(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
(5S)-1-cyclohexyl-5-(3,4-dichlorophenyl)-5-prop-2-enylpiperidin-2-one
CID 10883056
1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 11131194
1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 11782347
1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethylbutan-1-amine
CID 13083290
n,n-Dimethyl-1-[1-(3,4-dichlorophenyl)cyclobutyl]butylamine hydrochloride
CID 13083291
1-[1-(3,4-Dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride
CID 19031554

Frequently Asked Questions

What is the IUPAC name of 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione?
The IUPAC name of 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione (CID 19823666) is 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione.
What is the SMILES notation for 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione?
The canonical SMILES for 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione is CC(=O)CCC(=O)CCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione?
The InChIKey is VIHIISXMDGYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2NO2/c1-15(25)8-10-17(26)6-4-7-20(24(2)3)21(12-5-13-21)16-9-11-18(22)19(23)14-16/h9,11,14,20H,4-8,10,12-13H2,1-3H3.
What are the key properties of 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione?
9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione has a molecular weight of 398.37 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3,4-dichlorophenyl)cyclobutyl]-9-(dimethylamino)nonane-2,5-dione is sourced from PubChem (CID 19823666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).