3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one

C20H29BrN2O2 — CID 90616380

IUPAC3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCOC1CCN(C2CCN(C(=O)CCc3ccccc3Br)CC2)CC1
InChIInChI=1S/C20H29BrN2O2/c1-25-18-10-14-22(15-11-18)17-8-12-23(13-9-17)20(24)7-6-16-4-2-3-5-19(16)21/h2-5,17-18H,6-15H2,1H3
InChIKeyFSNKDLLFYCMLDV-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.48
Rot. Bonds5

About 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one

3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 90616380) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID90616380
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Name3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCOC1CCN(C2CCN(C(=O)CCc3ccccc3Br)CC2)CC1
InChIInChI=1S/C20H29BrN2O2/c1-25-18-10-14-22(15-11-18)17-8-12-23(13-9-17)20(24)7-6-16-4-2-3-5-19(16)21/h2-5,17-18H,6-15H2,1H3
InChIKeyFSNKDLLFYCMLDV-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90616293
(2-bromophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616521
3-(2-methoxynaphthalen-1-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90616391
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115276695
2-methoxy-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90616344
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110667113
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399201
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
CID 100705279
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one (CID 90616380) is 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one is COC1CCN(C2CCN(C(=O)CCc3ccccc3Br)CC2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is FSNKDLLFYCMLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2/c1-25-18-10-14-22(15-11-18)17-8-12-23(13-9-17)20(24)7-6-16-4-2-3-5-19(16)21/h2-5,17-18H,6-15H2,1H3.
What are the key properties of 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 409.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90616380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).