2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C21H24FN5O3 — CID 112798454

About 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 112798454) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
• PubChem CID: 112798454
• Molecular Formula: C21H24FN5O3
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.19
• IUPAC Name: 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
• SMILES: CCN(CC(=O)NCc1ccc(F)cc1)C(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C21H24FN5O3/c1-3-27(12-19(28)23-11-14-4-6-15(22)7-5-14)13(2)20(29)24-16-8-9-17-18(10-16)26-21(30)25-17/h4-10,13H,3,11-12H2,1-2H3,(H,23,28)(H,24,29)(H2,25,26,30)
• InChIKey: BBDYNKMCQQJISR-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 110.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

The IUPAC name of 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 112798454) is 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

What is the SMILES notation for 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

The canonical SMILES for 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is CCN(CC(=O)NCc1ccc(F)cc1)C(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

The InChIKey is BBDYNKMCQQJISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-3-27(12-19(28)23-11-14-4-6-15(22)7-5-14)13(2)20(29)24-16-8-9-17-18(10-16)26-21(30)25-17/h4-10,13H,3,11-12H2,1-2H3,(H,23,28)(H,24,29)(H2,25,26,30).

What are the key properties of 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 413.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 112798454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).