N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide

C15H19BrN2O2 — CID 122151383

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide
SMILESC=CC(C)(C)C(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H19BrN2O2/c1-5-15(3,4)14(20)17-9-13(19)18-12-7-6-11(16)8-10(12)2/h5-8H,1,9H2,2-4H3,(H,17,20)(H,18,19)
InChIKeyTVCOOUQBBIMCDM-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide (PubChem CID 122151383) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide
PubChem CID122151383
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide
SMILESC=CC(C)(C)C(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H19BrN2O2/c1-5-15(3,4)14(20)17-9-13(19)18-12-7-6-11(16)8-10(12)2/h5-8H,1,9H2,2-4H3,(H,17,20)(H,18,19)
InChIKeyTVCOOUQBBIMCDM-UHFFFAOYSA-N
XLogP3.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
N-(4-bromo-2-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908308
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoropropanamide
CID 24701652
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide (CID 122151383) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide is C=CC(C)(C)C(=O)NCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide?
The InChIKey is TVCOOUQBBIMCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-5-15(3,4)14(20)17-9-13(19)18-12-7-6-11(16)8-10(12)2/h5-8H,1,9H2,2-4H3,(H,17,20)(H,18,19).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide has a molecular weight of 339.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 122151383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).