2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone

C14H18BrNO3 — CID 71979960

IUPAC2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone
SMILESCOCCOC1CN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c1-18-5-6-19-13-9-16(10-13)14(17)8-11-3-2-4-12(15)7-11/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyCPOBETFHVCCBEX-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.87
Rot. Bonds6

About 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone

2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone (PubChem CID 71979960) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone
PubChem CID71979960
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone
SMILESCOCCOC1CN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c1-18-5-6-19-13-9-16(10-13)14(17)8-11-3-2-4-12(15)7-11/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyCPOBETFHVCCBEX-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-dichlorophenyl)-1-[(3R,5S)-3-(hydroxymethyl)-5-(2-methoxyethoxy)piperidin-1-yl]ethanone
CID 100680321
2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
2-(3-fluorophenyl)-1-[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 131641109
2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662498
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114778963
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone (CID 71979960) is 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone is COCCOC1CN(C(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone?
The InChIKey is CPOBETFHVCCBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-5-6-19-13-9-16(10-13)14(17)8-11-3-2-4-12(15)7-11/h2-4,7,13H,5-6,8-10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone?
2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone has a molecular weight of 328.21 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone is sourced from PubChem (CID 71979960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).