1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

C16H22BrNO2 — CID 106839428

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(C(C)Br)CC2)c1
InChIInChI=1S/C16H22BrNO2/c1-12(17)14-6-8-18(9-7-14)16(19)11-13-4-3-5-15(10-13)20-2/h3-5,10,12,14H,6-9,11H2,1-2H3
InChIKeyADLJBQXNWZBGDE-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 106839428) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID106839428
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(C(C)Br)CC2)c1
InChIInChI=1S/C16H22BrNO2/c1-12(17)14-6-8-18(9-7-14)16(19)11-13-4-3-5-15(10-13)20-2/h3-5,10,12,14H,6-9,11H2,1-2H3
InChIKeyADLJBQXNWZBGDE-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 119517535
4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 106838408
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51093616
N'-hydroxy-1-[2-(3-methoxyphenyl)acetyl]piperidine-4-carboximidamide
CID 77039394
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 119644998
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 106839428) is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC(C(C)Br)CC2)c1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is ADLJBQXNWZBGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12(17)14-6-8-18(9-7-14)16(19)11-13-4-3-5-15(10-13)20-2/h3-5,10,12,14H,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 340.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 106839428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).