[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C22H24BrNO4 — CID 2530939

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H24BrNO4/c1-27-18-7-8-20(23)19(14-18)22(26)28-15-21(25)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3
InChIKeyLDYQOUGQYIKYKI-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.10
Rot. Bonds6

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530939) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530939
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H24BrNO4/c1-27-18-7-8-20(23)19(14-18)22(26)28-15-21(25)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3
InChIKeyLDYQOUGQYIKYKI-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 1328530
[2-(Cyclopropylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530944
[2-(Cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 4828756
2-(3-Benzoylphenoxy)-1-(piperidin-1-yl)propan-1-one
CID 3059679
[3-(Morpholine-4-carbonyl)phenyl] 4-bromobenzoate
CID 1125853
[2-(Cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530991
Methyl 2-[[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]methyl]benzoate
CID 127031815
(2-Bromo-5-methoxyphenyl)(2-(4-(trifluoromethyl)phenyl)morpholino)methanone
CID 56763893
(2-Bromo-5-methoxyphenyl)(4-(((4-fluorobenzyl)oxy)methyl)piperidin-1-yl)methanone
CID 86263453
(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223609
2-[5-Bromo-2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
CID 58678124
Methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678169

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530939) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is LDYQOUGQYIKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-27-18-7-8-20(23)19(14-18)22(26)28-15-21(25)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 446.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).