5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide

C16H24Br2N2O3 — CID 46781582

IUPAC5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
SMILESBr.CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIInChI=1S/C16H23BrN2O3.BrH/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3;/h8-9,12H,4-7,10H2,1-3H3,(H,18,20);1H/t12-;/m0./s1
InChIKeyAOEBIEBXGASRIN-YDALLXLXSA-N
MW452.19 g/mol
LogP3.26
Rot. Bonds6

About 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide

5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide (PubChem CID 46781582) has the molecular formula C16H24Br2N2O3 and a molecular weight of 452.19 g/mol. Its IUPAC name is 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide.

Molecular Properties

Compound Name5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
PubChem CID46781582
Molecular FormulaC16H24Br2N2O3
Molecular Weight452.19 g/mol
Exact Mass450.02
IUPAC Name5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
SMILESBr.CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIInChI=1S/C16H23BrN2O3.BrH/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3;/h8-9,12H,4-7,10H2,1-3H3,(H,18,20);1H/t12-;/m0./s1
InChIKeyAOEBIEBXGASRIN-YDALLXLXSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-3-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-methoxyphenyl] octadecanoate
CID 70451507
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241963
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
CID 13493835
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,5-dimethoxy-2-(3-oxobutan-2-yloxy)benzamide
CID 139754115

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide?
The IUPAC name of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide (CID 46781582) is 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide.
What is the SMILES notation for 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide?
The canonical SMILES for 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide is Br.CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC.
What is the InChIKey of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide?
The InChIKey is AOEBIEBXGASRIN-YDALLXLXSA-N. The full InChI is InChI=1S/C16H23BrN2O3.BrH/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3;/h8-9,12H,4-7,10H2,1-3H3,(H,18,20);1H/t12-;/m0./s1.
What are the key properties of 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide?
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide has a molecular weight of 452.19 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide is sourced from PubChem (CID 46781582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).