3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide

C15H19BrN2O2 — CID 113132727

IUPAC3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCN(C(C)=O)c1ccc(Br)cc1C
InChIInChI=1S/C15H19BrN2O2/c1-4-8-17-15(20)7-9-18(12(3)19)14-6-5-13(16)10-11(14)2/h4-6,10H,1,7-9H2,2-3H3,(H,17,20)
InChIKeySZRMHXMSLMGTGQ-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.80
Rot. Bonds6

About 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide

3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide (PubChem CID 113132727) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
PubChem CID113132727
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCN(C(C)=O)c1ccc(Br)cc1C
InChIInChI=1S/C15H19BrN2O2/c1-4-8-17-15(20)7-9-18(12(3)19)14-6-5-13(16)10-11(14)2/h4-6,10H,1,7-9H2,2-3H3,(H,17,20)
InChIKeySZRMHXMSLMGTGQ-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-4-bromo-2-methylanilino)-N-butylpropanamide
CID 113132728
3-(N-acetyl-4-bromo-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113132763
3-(N-acetyl-4-bromo-2-methylanilino)-N-(3-methoxypropyl)propanamide
CID 113132737
3-(N-acetyl-2,4-dimethylanilino)-N-(4-bromophenyl)propanamide
CID 113124234
3-(N-acetyl-2-ethylanilino)-N-prop-2-enylpropanamide
CID 113125155
3-(N-acetyl-2,4-dimethoxyanilino)-N-prop-2-enylpropanamide
CID 113130062
3-(N-acetyl-2-chloroanilino)-N-prop-2-enylpropanamide
CID 113127011
N-[2-(N-acetyl-4-bromo-2-methylanilino)ethyl]-2-ethylbutanamide
CID 113062870
2-(N-acetyl-2,5-dimethylanilino)-N-prop-2-enylacetamide
CID 113168044
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
2-(N-acetyl-3-bromo-4-methylanilino)-N-prop-2-enylacetamide
CID 113173028
N-(4-bromo-2-methylphenyl)-N-[2-(cyclopropylcarbamoylamino)ethyl]acetamide
CID 113062891

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide?
The IUPAC name of 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide (CID 113132727) is 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide is C=CCNC(=O)CCN(C(C)=O)c1ccc(Br)cc1C.
What is the InChIKey of 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide?
The InChIKey is SZRMHXMSLMGTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-4-8-17-15(20)7-9-18(12(3)19)14-6-5-13(16)10-11(14)2/h4-6,10H,1,7-9H2,2-3H3,(H,17,20).
What are the key properties of 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide?
3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide has a molecular weight of 339.23 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 113132727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).