5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide

C20H23BrN3O3+ — CID 67843862

IUPAC5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide
SMILESCCC[n+]1cc(Br)cc(C(=O)Nc2ccc(CCN3CCOC3=O)cc2)c1
InChIInChI=1S/C20H22BrN3O3/c1-2-8-23-13-16(12-17(21)14-23)19(25)22-18-5-3-15(4-6-18)7-9-24-10-11-27-20(24)26/h3-6,12-14H,2,7-11H2,1H3/p+1
InChIKeyMMSPUKGUAVQNRK-UHFFFAOYSA-O
MW433.33 g/mol
LogP3.39
Rot. Bonds7

About 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide

5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide (PubChem CID 67843862) has the molecular formula C20H23BrN3O3+ and a molecular weight of 433.33 g/mol. Its IUPAC name is 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide
PubChem CID67843862
Molecular FormulaC20H23BrN3O3+
Molecular Weight433.33 g/mol
Exact Mass432.09
IUPAC Name5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide
SMILESCCC[n+]1cc(Br)cc(C(=O)Nc2ccc(CCN3CCOC3=O)cc2)c1
InChIInChI=1S/C20H22BrN3O3/c1-2-8-23-13-16(12-17(21)14-23)19(25)22-18-5-3-15(4-6-18)7-9-24-10-11-27-20(24)26/h3-6,12-14H,2,7-11H2,1H3/p+1
InChIKeyMMSPUKGUAVQNRK-UHFFFAOYSA-O
XLogP3.39
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 47378353
N-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 86821073
N-(4-acetylphenyl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 47378519
3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one
CID 10703476
N-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 86876348
1-[2-[4-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]phenyl]ethoxycarbonylamino]ethyl N-dodecan-2-ylcarbamate
CID 57112730
4-bromo-N-(4-butylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26639223
N-(3-acetamidophenyl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686933
4-bromo-1-methyl-N-(4-propylphenyl)pyrrole-2-carboxamide
CID 43410940
1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 3042653
N-(3,4-difluorophenyl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686968
N-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxamide
CID 53040752

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide (CID 67843862) is 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide is CCC[n+]1cc(Br)cc(C(=O)Nc2ccc(CCN3CCOC3=O)cc2)c1.
What is the InChIKey of 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide?
The InChIKey is MMSPUKGUAVQNRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22BrN3O3/c1-2-8-23-13-16(12-17(21)14-23)19(25)22-18-5-3-15(4-6-18)7-9-24-10-11-27-20(24)26/h3-6,12-14H,2,7-11H2,1H3/p+1.
What are the key properties of 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide?
5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide has a molecular weight of 433.33 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]-1-propylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 67843862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).