2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone

C17H23Cl2NO — CID 79063235

IUPAC2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
SMILESCN(C)C1(C(=O)Cc2c(Cl)cccc2Cl)CCCCCC1
InChIInChI=1S/C17H23Cl2NO/c1-20(2)17(10-5-3-4-6-11-17)16(21)12-13-14(18)8-7-9-15(13)19/h7-9H,3-6,10-12H2,1-2H3
InChIKeyOTFHVEBATXCHEQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.76
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone

2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone (PubChem CID 79063235) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
PubChem CID79063235
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
SMILESCN(C)C1(C(=O)Cc2c(Cl)cccc2Cl)CCCCCC1
InChIInChI=1S/C17H23Cl2NO/c1-20(2)17(10-5-3-4-6-11-17)16(21)12-13-14(18)8-7-9-15(13)19/h7-9H,3-6,10-12H2,1-2H3
InChIKeyOTFHVEBATXCHEQ-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062570
2-(2,6-dichlorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450231
2-(2-chloro-3-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 115983535
1-[1-(dimethylamino)cycloheptyl]-2-(4-methylphenyl)ethanone
CID 79075079
1-(2-amino-1-methylcyclopentyl)-2-(2,6-dichlorophenyl)ethanone
CID 116607168
2-(2,6-dichlorophenyl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580405
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 113470131
2-(4-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79064667
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
2-(5-chloro-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067216
1-[1-(dimethylamino)cyclopentyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 79057674
2-(2,6-dichlorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62522014

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone (CID 79063235) is 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone is CN(C)C1(C(=O)Cc2c(Cl)cccc2Cl)CCCCCC1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
The InChIKey is OTFHVEBATXCHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-20(2)17(10-5-3-4-6-11-17)16(21)12-13-14(18)8-7-9-15(13)19/h7-9H,3-6,10-12H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone?
2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone has a molecular weight of 328.28 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone is sourced from PubChem (CID 79063235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).