3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride

C16H24BrClN2O3 — CID 15565709

IUPAC3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl
InChIInChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H/t11-;/m0./s1
InChIKeyWCPXLMIPGMFZMY-MERQFXBCSA-N
MW407.74 g/mol
LogP3.10
Rot. Bonds6

About 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride

3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride (PubChem CID 15565709) has the molecular formula C16H24BrClN2O3 and a molecular weight of 407.74 g/mol. Its IUPAC name is 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride
PubChem CID15565709
Molecular FormulaC16H24BrClN2O3
Molecular Weight407.74 g/mol
Exact Mass406.07
IUPAC Name3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl
InChIInChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H/t11-;/m0./s1
InChIKeyWCPXLMIPGMFZMY-MERQFXBCSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Remoxipride
CID 54477
N-(((2S)-1-Ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-3-iodo-6-methoxybenzamide
CID 107995
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
CID 5120
N-(((S)-1-allylpyrrolidin-2-yl)methyl)-5-bromo-2,3-dimethoxybenzamide
CID 14665503
Remoxipride Hydrochloride
CID 60678
3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxybenzamide
CID 94688
3-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-5,6-dimethoxy-benzamide
CID 9977478
3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
CID 14894152
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
CID 5323852
(S)-N-((1-Ethylpyrrolidin-2-yl)methyl)-2-hydroxy-6-methoxybenzamide
CID 10956830
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 14762912
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2,6-dimethoxy-benzamide
CID 15565706

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride?
The IUPAC name of 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride (CID 15565709) is 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride is CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.
What is the InChIKey of 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride?
The InChIKey is WCPXLMIPGMFZMY-MERQFXBCSA-N. The full InChI is InChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H/t11-;/m0./s1.
What are the key properties of 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride?
3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride has a molecular weight of 407.74 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 15565709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).