3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

C23H30N6O — CID 58217104

About 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 58217104) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
• PubChem CID: 58217104
• Molecular Formula: C23H30N6O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
• SMILES: CCN(C=CC(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1)CC
• InChI: InChI=1S/C23H30N6O/c1-6-28(7-2)11-10-22(30)27-17-8-9-19-20(12-17)29(16-25-19)21-15-24-14-18(26-21)13-23(3,4)5/h8-12,14-16H,6-7,13H2,1-5H3,(H,27,30)
• InChIKey: SYEXBLNAWIWCQM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?

The IUPAC name of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (CID 58217104) is 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

What is the SMILES notation for 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?

The canonical SMILES for 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is CCN(C=CC(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1)CC.

What is the InChIKey of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?

The InChIKey is SYEXBLNAWIWCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-6-28(7-2)11-10-22(30)27-17-8-9-19-20(12-17)29(16-25-19)21-15-24-14-18(26-21)13-23(3,4)5/h8-12,14-16H,6-7,13H2,1-5H3,(H,27,30).

What are the key properties of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?

3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 58217104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).