2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide

C15H21BrN2O2 — CID 113173029

IUPAC2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide
SMILESCCCCNC(=O)CN(C(C)=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H21BrN2O2/c1-4-5-8-17-15(20)10-18(12(3)19)13-7-6-11(2)14(16)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,20)
InChIKeyPIYWHKJZJXQLHA-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.03
Rot. Bonds6

About 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide

2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide (PubChem CID 113173029) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide.

Molecular Properties

Compound Name2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide
PubChem CID113173029
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide
SMILESCCCCNC(=O)CN(C(C)=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H21BrN2O2/c1-4-5-8-17-15(20)10-18(12(3)19)13-7-6-11(2)14(16)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,20)
InChIKeyPIYWHKJZJXQLHA-UHFFFAOYSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-acetyl-3-bromo-4-methylanilino)-N-propylacetamide
CID 113173025
3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide
CID 113128654
2-(N-acetyl-3-bromo-4-methylanilino)-N-prop-2-enylacetamide
CID 113173028
2-(N-acetyl-3,4-difluoroanilino)-N-pentylacetamide
CID 113181630
2-(N-acetyl-4-ethoxyanilino)-N-butylacetamide
CID 113173852
2-(N,3-diacetylanilino)-N-pentylacetamide
CID 113175445
2-(N-acetyl-4-phenoxyanilino)-N-butylacetamide
CID 113177439
2-(N-acetyl-4-methoxyanilino)-N-pentylacetamide
CID 113173563
2-(N-acetyl-3,4-dimethylanilino)-N-(3-phenylpropyl)acetamide
CID 113168307
2-(N-acetyl-3-chloro-4-methylanilino)-N-[3-(dimethylamino)propyl]acetamide
CID 113172179
2-(N-acetyl-3-bromo-4-methylanilino)-N-(2-methoxyphenyl)acetamide
CID 113173092
2-(N-acetyl-3-bromo-4-methylanilino)-N-(2-cyanophenyl)acetamide
CID 113173097

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide?
The IUPAC name of 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide (CID 113173029) is 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide.
What is the SMILES notation for 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide?
The canonical SMILES for 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide is CCCCNC(=O)CN(C(C)=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide?
The InChIKey is PIYWHKJZJXQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-5-8-17-15(20)10-18(12(3)19)13-7-6-11(2)14(16)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,20).
What are the key properties of 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide?
2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide has a molecular weight of 341.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-3-bromo-4-methylanilino)-N-butylacetamide is sourced from PubChem (CID 113173029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).