1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

C19H28FN5O — CID 126431490

About 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea (PubChem CID 126431490) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
• PubChem CID: 126431490
• Molecular Formula: C19H28FN5O
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.23
• IUPAC Name: 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
• SMILES: CCN1CC[C@@H](CNC(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)C1
• InChI: InChI=1S/C19H28FN5O/c1-3-24-9-7-14(13-24)12-21-19(26)25(4-2)10-8-18-22-16-6-5-15(20)11-17(16)23-18/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m0/s1
• InChIKey: LTRRAPSFCKQWBH-AWEZNQCLSA-N
• XLogP: 2.62
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?

The IUPAC name of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea (CID 126431490) is 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea.

What is the SMILES notation for 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?

The canonical SMILES for 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea is CCN1CC[C@@H](CNC(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)C1.

What is the InChIKey of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?

The InChIKey is LTRRAPSFCKQWBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-3-24-9-7-14(13-24)12-21-19(26)25(4-2)10-8-18-22-16-6-5-15(20)11-17(16)23-18/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m0/s1.

What are the key properties of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?

1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea has a molecular weight of 361.47 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea is sourced from PubChem (CID 126431490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).