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

C16H26BrClN2O4 — CID 22734987

IUPAC3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
SMILESCCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O
InChIInChI=1S/C16H23BrN2O3.ClH.H2O/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;1H2
InChIKeySPFVHFBNXPARTR-UHFFFAOYSA-N
MW425.75 g/mol
LogP2.28
Rot. Bonds6

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

3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride (PubChem CID 22734987) has the molecular formula C16H26BrClN2O4 and a molecular weight of 425.75 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
PubChem CID22734987
Molecular FormulaC16H26BrClN2O4
Molecular Weight425.75 g/mol
Exact Mass424.08
IUPAC Name3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
SMILESCCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O
InChIInChI=1S/C16H23BrN2O3.ClH.H2O/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;1H2
InChIKeySPFVHFBNXPARTR-UHFFFAOYSA-N
XLogP2.28
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
CID 13493835
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
3-bromo-6-hydroxy-2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]benzamide;hydrochloride
CID 21282684
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-iodo-6-methoxybenzamide
CID 10345188
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-fluoro-2-hydroxy-6-methoxybenzamide
CID 13493798
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
CID 5120
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-hydroxy-3-iodo-2-methoxybenzamide
CID 14691952
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride?
The IUPAC name of 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride (CID 22734987) is 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride.
What is the SMILES notation for 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride?
The canonical SMILES for 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride is CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O.
What is the InChIKey of 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride?
The InChIKey is SPFVHFBNXPARTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3.ClH.H2O/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;1H2.
What are the key properties of 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride?
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride has a molecular weight of 425.75 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride is sourced from PubChem (CID 22734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).