3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide

C16H23BrN2O3 — CID 113132737

IUPAC3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCN(C(C)=O)c1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN2O3/c1-12-11-14(17)5-6-15(12)19(13(2)20)9-7-16(21)18-8-4-10-22-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyZVBUFIIDWQTODM-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.65
Rot. Bonds8

About 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide

3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide (PubChem CID 113132737) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide
PubChem CID113132737
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCN(C(C)=O)c1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN2O3/c1-12-11-14(17)5-6-15(12)19(13(2)20)9-7-16(21)18-8-4-10-22-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyZVBUFIIDWQTODM-UHFFFAOYSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-4-bromo-2-methylanilino)-N-butylpropanamide
CID 113132728
3-(N-acetyl-4-chloro-2-methylanilino)-N-(2-methoxyethyl)propanamide
CID 113127820
3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
CID 113132727
3-(N-acetyl-2-methoxy-5-methylanilino)-N-(3-methoxypropyl)propanamide
CID 113129540
3-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-(3-methoxypropyl)propanamide
CID 113134427
3-(N-acetyl-2,4-dimethylanilino)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 113124184
3-(N-acetyl-5-chloro-2-methylanilino)-N-(2-methoxyethyl)propanamide
CID 113127671
3-(N-acetyl-2-methoxyanilino)-N-(3-methoxypropyl)propanamide
CID 113128709
3-(N-acetyl-4-bromo-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113132763
3-(N-acetyl-2,3-dichloroanilino)-N-(3-methoxypropyl)propanamide
CID 113134275
N-[2-(N-acetyl-4-bromo-2-methylanilino)ethyl]-2-ethylbutanamide
CID 113062870
3-(N-acetyl-3-chloroanilino)-N-(3-methoxypropyl)propanamide
CID 113127189

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide (CID 113132737) is 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCN(C(C)=O)c1ccc(Br)cc1C.
What is the InChIKey of 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide?
The InChIKey is ZVBUFIIDWQTODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-12-11-14(17)5-6-15(12)19(13(2)20)9-7-16(21)18-8-4-10-22-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21).
What are the key properties of 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide?
3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide has a molecular weight of 371.28 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 113132737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).