1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone

C14H18BrNO2 — CID 80661576

IUPAC1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(Br)CC1
InChIInChI=1S/C14H18BrNO2/c1-18-13-5-3-2-4-11(13)10-14(17)16-8-6-12(15)7-9-16/h2-5,12H,6-10H2,1H3
InChIKeyPBEFTGLPHSSBOO-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.62
Rot. Bonds3

About 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone

1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone (PubChem CID 80661576) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
PubChem CID80661576
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(Br)CC1
InChIInChI=1S/C14H18BrNO2/c1-18-13-5-3-2-4-11(13)10-14(17)16-8-6-12(15)7-9-16/h2-5,12H,6-10H2,1H3
InChIKeyPBEFTGLPHSSBOO-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.62
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-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 119312121
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 52605797
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110818906
N-cyclopropyl-2-(2-methoxyphenyl)-N-[(3S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]acetamide
CID 97237972
N-cyclopropyl-3-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 24790876
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-methylbutanamide;hydrochloride
CID 119312142

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone (CID 80661576) is 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone?
The InChIKey is PBEFTGLPHSSBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-13-5-3-2-4-11(13)10-14(17)16-8-6-12(15)7-9-16/h2-5,12H,6-10H2,1H3.
What are the key properties of 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone?
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 80661576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).