3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide

C16H23BrN2O2 — CID 113128654

IUPAC3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide
SMILESCCCCNC(=O)CCN(C(C)=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-4-5-9-18-16(21)8-10-19(13(3)20)14-7-6-12(2)15(17)11-14/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyPVFIPXNEINKQJA-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.42
Rot. Bonds7

About 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide

3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide (PubChem CID 113128654) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide.

Molecular Properties

Compound Name3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide
PubChem CID113128654
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide
SMILESCCCCNC(=O)CCN(C(C)=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-4-5-9-18-16(21)8-10-19(13(3)20)14-7-6-12(2)15(17)11-14/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyPVFIPXNEINKQJA-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide
CID 113173029
2-(N-acetyl-3-bromo-4-methylanilino)-N-propylacetamide
CID 113173025
3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113132786
3-(N-acetyl-4-bromo-2-methylanilino)-N-butylpropanamide
CID 113132728
3-(N-acetyl-3-bromo-4-methylanilino)-N,N-dipropylpropanamide
CID 113128684
3-(N-acetyl-3-bromo-4-methylanilino)-N,N-diethylpropanamide
CID 113128676
3-(N-acetyl-3-fluoroanilino)-N-pentylpropanamide
CID 113132410
3-(N-acetyl-2,4,6-trimethylanilino)-N-pentylpropanamide
CID 113126035
3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide
CID 113132222
2-(N-acetyl-3-bromo-4-methylanilino)-N-prop-2-enylacetamide
CID 113173028
3-(N-acetyl-3,4-dimethylanilino)-N-(2-methylpropyl)propanamide
CID 113124465
3-(N-acetyl-3,4-dimethylanilino)-N-propan-2-ylpropanamide
CID 113124461

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide?
The IUPAC name of 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide (CID 113128654) is 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide.
What is the SMILES notation for 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide?
The canonical SMILES for 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide is CCCCNC(=O)CCN(C(C)=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide?
The InChIKey is PVFIPXNEINKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-5-9-18-16(21)8-10-19(13(3)20)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-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide?
3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide has a molecular weight of 355.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide is sourced from PubChem (CID 113128654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).