5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide

C15H21BrN2O4 — CID 10022203

IUPAC5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1c(O)c(O)cc(Br)c1OC
InChIInChI=1S/C15H21BrN2O4/c1-3-18-6-4-5-9(18)8-17-15(21)12-13(20)11(19)7-10(16)14(12)22-2/h7,9,19-20H,3-6,8H2,1-2H3,(H,17,21)
InChIKeyRJMFJSBUCRXRGR-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.08
Rot. Bonds5

About 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide

5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide (PubChem CID 10022203) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
PubChem CID10022203
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1c(O)c(O)cc(Br)c1OC
InChIInChI=1S/C15H21BrN2O4/c1-3-18-6-4-5-9(18)8-17-15(21)12-13(20)11(19)7-10(16)14(12)22-2/h7,9,19-20H,3-6,8H2,1-2H3,(H,17,21)
InChIKeyRJMFJSBUCRXRGR-UHFFFAOYSA-N
XLogP2.08
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
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
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
5-chloro-3-ethyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
CID 6093347
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-hydroxy-3-iodo-2-methoxybenzamide
CID 14691952
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
2,3-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-hydroxy-6-methoxybenzamide
CID 52942307
3,4-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-hydroxy-2-methoxybenzamide
CID 142641654
3-bromo-6-hydroxy-2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]benzamide;hydrochloride
CID 21282684
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide?
The IUPAC name of 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide (CID 10022203) is 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide is CCN1CCCC1CNC(=O)c1c(O)c(O)cc(Br)c1OC.
What is the InChIKey of 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide?
The InChIKey is RJMFJSBUCRXRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-3-18-6-4-5-9(18)8-17-15(21)12-13(20)11(19)7-10(16)14(12)22-2/h7,9,19-20H,3-6,8H2,1-2H3,(H,17,21).
What are the key properties of 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide?
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide has a molecular weight of 373.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide is sourced from PubChem (CID 10022203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).