N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide

C12H15BrN2O3 — CID 115649764

IUPACN-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC(C)CC(N)=O)c1
InChIInChI=1S/C12H15BrN2O3/c1-7(5-11(14)16)15-12(17)9-6-8(18-2)3-4-10(9)13/h3-4,6-7H,5H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXNHSVXFGIMUTBQ-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.45
Rot. Bonds5

About N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide

N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide (PubChem CID 115649764) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
PubChem CID115649764
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC(C)CC(N)=O)c1
InChIInChI=1S/C12H15BrN2O3/c1-7(5-11(14)16)15-12(17)9-6-8(18-2)3-4-10(9)13/h3-4,6-7H,5H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXNHSVXFGIMUTBQ-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 113245854
2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
CID 114305731
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
N-(3-amino-2-methylpropyl)-2-bromo-5-methoxybenzamide
CID 119996618
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
CID 76934750
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
2-bromo-N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-5-methoxybenzamide
CID 100692806
N-[(2S)-1-(1-benzofuran-2-yl)propan-2-yl]-2-bromo-5-methoxybenzamide
CID 124725331

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide (CID 115649764) is N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NC(C)CC(N)=O)c1.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide?
The InChIKey is XNHSVXFGIMUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(5-11(14)16)15-12(17)9-6-8(18-2)3-4-10(9)13/h3-4,6-7H,5H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide?
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide has a molecular weight of 315.17 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide is sourced from PubChem (CID 115649764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).