3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide

C13H18BrNO3 — CID 24638571

IUPAC3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
SMILESCCC(C)NC(=O)c1cc(OC)cc(Br)c1OC
InChIInChI=1S/C13H18BrNO3/c1-5-8(2)15-13(16)10-6-9(17-3)7-11(14)12(10)18-4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyLJDDSFFMDSUHBV-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.99
Rot. Bonds5

About 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide

3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide (PubChem CID 24638571) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
PubChem CID24638571
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
SMILESCCC(C)NC(=O)c1cc(OC)cc(Br)c1OC
InChIInChI=1S/C13H18BrNO3/c1-5-8(2)15-13(16)10-6-9(17-3)7-11(14)12(10)18-4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyLJDDSFFMDSUHBV-UHFFFAOYSA-N
XLogP2.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
CID 79027472
(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137053
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
N-butan-2-yl-2,4,6-trimethoxybenzamide
CID 110764612
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
CID 107844964
ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
CID 47257365
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
CID 106179978
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
CID 114305731

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide?
The IUPAC name of 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide (CID 24638571) is 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide.
What is the SMILES notation for 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide?
The canonical SMILES for 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide is CCC(C)NC(=O)c1cc(OC)cc(Br)c1OC.
What is the InChIKey of 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide?
The InChIKey is LJDDSFFMDSUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-5-8(2)15-13(16)10-6-9(17-3)7-11(14)12(10)18-4/h6-8H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide?
3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide is sourced from PubChem (CID 24638571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).