1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone

C15H18Cl2N2O — CID 119638994

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18Cl2N2O/c16-13-2-1-3-14(17)12(13)8-15(20)19-7-6-10-4-5-11(9-19)18-10/h1-3,10-11,18H,4-9H2
InChIKeyRSFBRAJCEJLCBD-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.89
Rot. Bonds2

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone (PubChem CID 119638994) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
PubChem CID119638994
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18Cl2N2O/c16-13-2-1-3-14(17)12(13)8-15(20)19-7-6-10-4-5-11(9-19)18-10/h1-3,10-11,18H,4-9H2
InChIKeyRSFBRAJCEJLCBD-UHFFFAOYSA-N
XLogP2.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746374
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
CID 112733652
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
2-(2,6-dichlorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119542039
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636684
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62357455
2-[1-[2-(2,6-dichlorophenyl)acetyl]piperidin-4-yl]-2-hydroxyacetic acid
CID 146102267

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone (CID 119638994) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone is O=C(Cc1c(Cl)cccc1Cl)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is RSFBRAJCEJLCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c16-13-2-1-3-14(17)12(13)8-15(20)19-7-6-10-4-5-11(9-19)18-10/h1-3,10-11,18H,4-9H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 313.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 119638994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).