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

C16H24BrN3O3 — CID 14076876

IUPAC2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1c(N)c(Br)cc(OC)c1OC
InChIInChI=1S/C16H24BrN3O3/c1-4-20-7-5-6-10(20)9-19-16(21)13-14(18)11(17)8-12(22-2)15(13)23-3/h8,10H,4-7,9,18H2,1-3H3,(H,19,21)
InChIKeyJVZAYLSEXNKOFB-UHFFFAOYSA-N
MW386.29 g/mol
LogP2.26
Rot. Bonds6

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

2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide (PubChem CID 14076876) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
PubChem CID14076876
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Name2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1c(N)c(Br)cc(OC)c1OC
InChIInChI=1S/C16H24BrN3O3/c1-4-20-7-5-6-10(20)9-19-16(21)13-14(18)11(17)8-12(22-2)15(13)23-3/h8,10H,4-7,9,18H2,1-3H3,(H,19,21)
InChIKeyJVZAYLSEXNKOFB-UHFFFAOYSA-N
XLogP2.26
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
CID 13493835
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-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide
CID 14894161
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
3,4-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-hydroxy-2-methoxybenzamide
CID 142641654
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide?
The IUPAC name of 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide (CID 14076876) is 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide.
What is the SMILES notation for 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide?
The canonical SMILES for 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide is CCN1CCCC1CNC(=O)c1c(N)c(Br)cc(OC)c1OC.
What is the InChIKey of 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide?
The InChIKey is JVZAYLSEXNKOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-4-20-7-5-6-10(20)9-19-16(21)13-14(18)11(17)8-12(22-2)15(13)23-3/h8,10H,4-7,9,18H2,1-3H3,(H,19,21).
What are the key properties of 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide?
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide has a molecular weight of 386.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide is sourced from PubChem (CID 14076876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).