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

C20H29Cl2NO — CID 19823616

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one
SMILESCCCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H29Cl2NO/c1-4-5-6-7-9-18(24)19(23(2)3)20(12-8-13-20)15-10-11-16(21)17(22)14-15/h10-11,14,19H,4-9,12-13H2,1-3H3
InChIKeyYRSJLNVLKQSBCY-UHFFFAOYSA-N
MW370.36 g/mol
LogP5.88
Rot. Bonds9

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

1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one (PubChem CID 19823616) has the molecular formula C20H29Cl2NO and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one
PubChem CID19823616
Molecular FormulaC20H29Cl2NO
Molecular Weight370.36 g/mol
Exact Mass369.16
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one
SMILESCCCCCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H29Cl2NO/c1-4-5-6-7-9-18(24)19(23(2)3)20(12-8-13-20)15-10-11-16(21)17(22)14-15/h10-11,14,19H,4-9,12-13H2,1-3H3
InChIKeyYRSJLNVLKQSBCY-UHFFFAOYSA-N
XLogP5.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11150726
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-butan-1-one
CID 11231488
1-(3,4-Dichlorophenyl)-2-piperidin-1-yl-pentan-1-one
CID 11449834
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
(3S)-4-(3,4-dichlorophenyl)-3-(methylamino)butan-2-one
CID 89528147
1-(3,4-Dichlorophenyl)-4-methyl-2-(pyrrolidin-1-yl)pentan-1-one
CID 165361656
3,4-Dichloro-N,N-cyclohexylmethylcathinone
CID 165361660

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one (CID 19823616) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one is CCCCCCC(=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)octan-2-one?
The InChIKey is YRSJLNVLKQSBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2NO/c1-4-5-6-7-9-18(24)19(23(2)3)20(12-8-13-20)15-10-11-16(21)17(22)14-15/h10-11,14,19H,4-9,12-13H2,1-3H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)octan-2-one has a molecular weight of 370.36 g/mol, XLogP of 5.88, 9 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)octan-2-one is sourced from PubChem (CID 19823616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).