2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone

C15H19BrN2O — CID 166206257

IUPAC2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCN2CCC1CC2
InChIInChI=1S/C15H19BrN2O/c16-13-3-1-2-12(10-13)11-15(19)18-9-8-17-6-4-14(18)5-7-17/h1-3,10,14H,4-9,11H2
InChIKeyFCKAQKYVCZXADH-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.30
Rot. Bonds2

About 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone

2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone (PubChem CID 166206257) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone
PubChem CID166206257
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCN2CCC1CC2
InChIInChI=1S/C15H19BrN2O/c16-13-3-1-2-12(10-13)11-15(19)18-9-8-17-6-4-14(18)5-7-17/h1-3,10,14H,4-9,11H2
InChIKeyFCKAQKYVCZXADH-UHFFFAOYSA-N
XLogP2.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 103441123
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
2-(3-bromophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82691138
1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 82701483
2-(3-bromophenyl)acetate
CID 3608673
(3R,6S)-1-[2-(3-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95313879
[3-(3-bromophenyl)thiophen-2-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
CID 141235503
2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66210056
2-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623852

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone (CID 166206257) is 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone is O=C(Cc1cccc(Br)c1)N1CCN2CCC1CC2.
What is the InChIKey of 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone?
The InChIKey is FCKAQKYVCZXADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-13-3-1-2-12(10-13)11-15(19)18-9-8-17-6-4-14(18)5-7-17/h1-3,10,14H,4-9,11H2.
What are the key properties of 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone?
2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone has a molecular weight of 323.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone is sourced from PubChem (CID 166206257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).