1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone

C16H21Cl2NO — CID 143503238

IUPAC1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone
SMILESCNC1CCCCC(CC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO/c1-19-13-5-3-2-4-11(8-13)9-16(20)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,19H,2-5,8-9H2,1H3
InChIKeyDAHGODOTOBXVQX-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.73
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone

1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone (PubChem CID 143503238) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone
PubChem CID143503238
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone
SMILESCNC1CCCCC(CC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO/c1-19-13-5-3-2-4-11(8-13)9-16(20)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,19H,2-5,8-9H2,1H3
InChIKeyDAHGODOTOBXVQX-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopentylmethoxy)-1-(3,4-dichlorophenyl)ethanone
CID 66322656
2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 63407663
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
2-cyclohexyloxy-1-(3,4-dichlorophenyl)ethanone
CID 43799312
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
1-(3,4-dichlorophenyl)-2-[1-(furan-3-yl)pyrrolidin-3-yl]ethanone
CID 67353486
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
2-[cyclohexyl(ethyl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 43219722
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
N-cyclopropyl-2-[[2-(3,4-dichlorophenyl)-2-oxoethyl]-methylamino]acetamide
CID 62037469
1-(4-chloro-3-ethylphenyl)-3-cyclopentylpropan-1-one
CID 146008352

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone (CID 143503238) is 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone is CNC1CCCCC(CC(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone?
The InChIKey is DAHGODOTOBXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-19-13-5-3-2-4-11(8-13)9-16(20)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,19H,2-5,8-9H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone?
1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone has a molecular weight of 314.26 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone is sourced from PubChem (CID 143503238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).