N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide

C24H30BrN3O2 — CID 167746054

About N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide

N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide (PubChem CID 167746054) has the molecular formula C24H30BrN3O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide
• PubChem CID: 167746054
• Molecular Formula: C24H30BrN3O2
• Molecular Weight: 472.43 g/mol
• Exact Mass: 471.15
• IUPAC Name: N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1
• InChI: InChI=1S/C24H30BrN3O2/c1-8-20(29)28(19-11-9-17(10-12-19)23(2,3)4)21(22(30)27-24(5,6)7)16-13-18(25)15-26-14-16/h8-15,21H,1H2,2-7H3,(H,27,30)
• InChIKey: JQKJNBHAAPCSDL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide?

The IUPAC name of N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide (CID 167746054) is N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide.

What is the SMILES notation for N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide?

The canonical SMILES for N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide is C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1.

What is the InChIKey of N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide?

The InChIKey is JQKJNBHAAPCSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O2/c1-8-20(29)28(19-11-9-17(10-12-19)23(2,3)4)21(22(30)27-24(5,6)7)16-13-18(25)15-26-14-16/h8-15,21H,1H2,2-7H3,(H,27,30).

What are the key properties of N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide?

N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide has a molecular weight of 472.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide is sourced from PubChem (CID 167746054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).