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

C18H26FN5O — CID 125446054

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

1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea (PubChem CID 125446054) has the molecular formula C18H26FN5O and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
• PubChem CID: 125446054
• Molecular Formula: C18H26FN5O
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.21
• IUPAC Name: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
• SMILES: CCCN1CC[C@@H](CNC(=O)N(C)Cc2nc3ccc(F)cc3[nH]2)C1
• InChI: InChI=1S/C18H26FN5O/c1-3-7-24-8-6-13(11-24)10-20-18(25)23(2)12-17-21-15-5-4-14(19)9-16(15)22-17/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,20,25)(H,21,22)/t13-/m0/s1
• InChIKey: FXMYIZPDLHXAEI-ZDUSSCGKSA-N
• XLogP: 2.58
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea (CID 125446054) is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea.

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

The canonical SMILES for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea is CCCN1CC[C@@H](CNC(=O)N(C)Cc2nc3ccc(F)cc3[nH]2)C1.

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

The InChIKey is FXMYIZPDLHXAEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26FN5O/c1-3-7-24-8-6-13(11-24)10-20-18(25)23(2)12-17-21-15-5-4-14(19)9-16(15)22-17/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,20,25)(H,21,22)/t13-/m0/s1.

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

1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea has a molecular weight of 347.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 125446054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).