3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide

C16H23BrN2O2 — CID 113115838

IUPAC3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
SMILESCCCCN(CCC(=O)Nc1ccc(C)c(Br)c1)C(C)=O
InChIInChI=1S/C16H23BrN2O2/c1-4-5-9-19(13(3)20)10-8-16(21)18-14-7-6-12(2)15(17)11-14/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyLHOQBAJEWBWYKI-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.73
Rot. Bonds7

About 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide

3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide (PubChem CID 113115838) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
PubChem CID113115838
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
SMILESCCCCN(CCC(=O)Nc1ccc(C)c(Br)c1)C(C)=O
InChIInChI=1S/C16H23BrN2O2/c1-4-5-9-19(13(3)20)10-8-16(21)18-14-7-6-12(2)15(17)11-14/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyLHOQBAJEWBWYKI-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-[butyl(methyl)amino]propanamide
CID 109032458
3-[acetyl(pentyl)amino]-N-(3-methylphenyl)propanamide
CID 113123078
N-(3-bromo-4-methylphenyl)-N'-butyl-N'-methylpropanediamide
CID 108952043
N-(4-bromo-3-methylphenyl)-3-[butyl(methyl)amino]propanamide;hydrochloride
CID 2902956
2-[acetyl(3-methoxypropyl)amino]-N-(3-bromo-4-methylphenyl)acetamide
CID 113160116
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-[acetyl(butyl)amino]-N-[4-(diethylamino)phenyl]propanamide
CID 113115863
3-[acetyl(butyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113115841
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882
3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113123152
3-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]-N-(3-bromo-4-methylphenyl)propanamide
CID 113135778
N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 63334817

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide?
The IUPAC name of 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide (CID 113115838) is 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide?
The canonical SMILES for 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide is CCCCN(CCC(=O)Nc1ccc(C)c(Br)c1)C(C)=O.
What is the InChIKey of 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide?
The InChIKey is LHOQBAJEWBWYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-5-9-19(13(3)20)10-8-16(21)18-14-7-6-12(2)15(17)11-14/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21).
What are the key properties of 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide?
3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide has a molecular weight of 355.28 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide is sourced from PubChem (CID 113115838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).