3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide

C13H17BrN2O2 — CID 46521709

IUPAC3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
SMILESCCC(C)NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-9(2)16-12(17)8-15-13(18)10-5-4-6-11(14)7-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLQNWWAIGBFKPMD-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.09
Rot. Bonds5

About 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide

3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide (PubChem CID 46521709) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
PubChem CID46521709
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
SMILESCCC(C)NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-9(2)16-12(17)8-15-13(18)10-5-4-6-11(14)7-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLQNWWAIGBFKPMD-UHFFFAOYSA-N
XLogP2.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 34675021
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CID 104981787
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3-bromo-N-[2-[2-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 120831532
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3-bromo-N-[2-[2-(3-methylbutanoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 41387812
3-bromo-N-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24544523
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
N-[2-[1-(3-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42884462
3-bromo-N-[2-[1-(4-methoxyphenyl)propylamino]-2-oxoethyl]benzamide
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CID 112997289
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CID 119665856

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide (CID 46521709) is 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide is CCC(C)NC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide?
The InChIKey is LQNWWAIGBFKPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-9(2)16-12(17)8-15-13(18)10-5-4-6-11(14)7-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide?
3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide has a molecular weight of 313.19 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 46521709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).