3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea

C18H26N6O — CID 128970799

About 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea

3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea (PubChem CID 128970799) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
• PubChem CID: 128970799
• Molecular Formula: C18H26N6O
• Molecular Weight: 342.45 g/mol
• Exact Mass: 342.22
• IUPAC Name: 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
• SMILES: CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C18H26N6O/c1-22-9-5-16(17(22)15-4-3-6-19-12-15)13-23(2)18(25)21-8-11-24-10-7-20-14-24/h3-4,6-7,10,12,14,16-17H,5,8-9,11,13H2,1-2H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: DBJBHVKKLDBJDM-IRXDYDNUSA-N
• XLogP: 1.61
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

The IUPAC name of 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea (CID 128970799) is 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

The canonical SMILES for 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea is CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)NCCn1ccnc1.

What is the InChIKey of 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

The InChIKey is DBJBHVKKLDBJDM-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-9-5-16(17(22)15-4-3-6-19-12-15)13-23(2)18(25)21-8-11-24-10-7-20-14-24/h3-4,6-7,10,12,14,16-17H,5,8-9,11,13H2,1-2H3,(H,21,25)/t16-,17-/m0/s1.

What are the key properties of 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea has a molecular weight of 342.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 128970799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).