[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate

C17H23BrN2O4 — CID 13493835

IUPAC[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
SMILESCCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC(C)=O
InChIInChI=1S/C17H23BrN2O4/c1-4-20-9-5-6-12(20)10-19-17(22)15-14(23-3)8-7-13(18)16(15)24-11(2)21/h7-8,12H,4-6,9-10H2,1-3H3,(H,19,22)
InChIKeyJHILJNVWNUBBMS-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.60
Rot. Bonds6

About [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate

[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate (PubChem CID 13493835) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
PubChem CID13493835
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
SMILESCCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC(C)=O
InChIInChI=1S/C17H23BrN2O4/c1-4-20-9-5-6-12(20)10-19-17(22)15-14(23-3)8-7-13(18)16(15)24-11(2)21/h7-8,12H,4-6,9-10H2,1-3H3,(H,19,22)
InChIKeyJHILJNVWNUBBMS-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
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
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
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
3-bromo-6-hydroxy-2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]benzamide;hydrochloride
CID 21282684
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-iodo-6-methoxybenzamide
CID 10345188
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate?
The IUPAC name of [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate (CID 13493835) is [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate.
What is the SMILES notation for [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate?
The canonical SMILES for [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate is CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC(C)=O.
What is the InChIKey of [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate?
The InChIKey is JHILJNVWNUBBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-4-20-9-5-6-12(20)10-19-17(22)15-14(23-3)8-7-13(18)16(15)24-11(2)21/h7-8,12H,4-6,9-10H2,1-3H3,(H,19,22).
What are the key properties of [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate?
[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate has a molecular weight of 399.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate is sourced from PubChem (CID 13493835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).