3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide

C15H21BrN2O4 — CID 88636568

IUPAC3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
SMILESCCN1CCC[C@H]1Cc1c(O)c(OC)c(C(N)=O)c(O)c1Br
InChIInChI=1S/C15H21BrN2O4/c1-3-18-6-4-5-8(18)7-9-11(16)13(20)10(15(17)21)14(22-2)12(9)19/h8,19-20H,3-7H2,1-2H3,(H2,17,21)/t8-/m0/s1
InChIKeyOOAXWSFEGFBDJZ-QMMMGPOBSA-N
MW373.25 g/mol
LogP1.99
Rot. Bonds5

About 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide

3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide (PubChem CID 88636568) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
PubChem CID88636568
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
SMILESCCN1CCC[C@H]1Cc1c(O)c(OC)c(C(N)=O)c(O)c1Br
InChIInChI=1S/C15H21BrN2O4/c1-3-18-6-4-5-8(18)7-9-11(16)13(20)10(15(17)21)14(22-2)12(9)19/h8,19-20H,3-7H2,1-2H3,(H2,17,21)/t8-/m0/s1
InChIKeyOOAXWSFEGFBDJZ-QMMMGPOBSA-N
XLogP1.99
TPSA96.02 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 ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide
CID 88636335
5-butanoyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
CID 172704089
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
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-iodo-6-methoxybenzamide
CID 10345188
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-hydroxy-3-iodo-2-methoxybenzamide
CID 14691952
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
2,3-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-hydroxy-6-methoxybenzamide
CID 52942307
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
5-chloro-3-ethyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
CID 6093347
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
CID 5120

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
The IUPAC name of 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide (CID 88636568) is 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide.
What is the SMILES notation for 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
The canonical SMILES for 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide is CCN1CCC[C@H]1Cc1c(O)c(OC)c(C(N)=O)c(O)c1Br.
What is the InChIKey of 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
The InChIKey is OOAXWSFEGFBDJZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-3-18-6-4-5-8(18)7-9-11(16)13(20)10(15(17)21)14(22-2)12(9)19/h8,19-20H,3-7H2,1-2H3,(H2,17,21)/t8-/m0/s1.
What are the key properties of 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide?
3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide has a molecular weight of 373.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide is sourced from PubChem (CID 88636568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).