3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one

C21H29BrN2O5 — CID 23879688

IUPAC3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
SMILESCCCCC1COC(=O)N1C1CCN(C(=O)c2cc(OC)c(OC)cc2Br)CC1
InChIInChI=1S/C21H29BrN2O5/c1-4-5-6-15-13-29-21(26)24(15)14-7-9-23(10-8-14)20(25)16-11-18(27-2)19(28-3)12-17(16)22/h11-12,14-15H,4-10,13H2,1-3H3
InChIKeyLXVNPKBVVBSDIO-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.08
Rot. Bonds7

About 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one

3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one (PubChem CID 23879688) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
PubChem CID23879688
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Name3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
SMILESCCCCC1COC(=O)N1C1CCN(C(=O)c2cc(OC)c(OC)cc2Br)CC1
InChIInChI=1S/C21H29BrN2O5/c1-4-5-6-15-13-29-21(26)24(15)14-7-9-23(10-8-14)20(25)16-11-18(27-2)19(28-3)12-17(16)22/h11-12,14-15H,4-10,13H2,1-3H3
InChIKeyLXVNPKBVVBSDIO-UHFFFAOYSA-N
XLogP4.08
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 3844213
methyl 3-[4-(4-butyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]benzoate
CID 3384869
3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one
CID 5158542
4-butyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23939940
4-butyl-3-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23819407
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588
1-[4-(4-butyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 23913506
N-(5-chloro-2-methoxyphenyl)-4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 3850323
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 3847853
3-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 3643779
methyl (4R)-3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 23881553
methyl (4S)-3-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74226831

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one (CID 23879688) is 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one is CCCCC1COC(=O)N1C1CCN(C(=O)c2cc(OC)c(OC)cc2Br)CC1.
What is the InChIKey of 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
The InChIKey is LXVNPKBVVBSDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-4-5-6-15-13-29-21(26)24(15)14-7-9-23(10-8-14)20(25)16-11-18(27-2)19(28-3)12-17(16)22/h11-12,14-15H,4-10,13H2,1-3H3.
What are the key properties of 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one?
3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one has a molecular weight of 469.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-butyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23879688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).