1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea

C22H26N4O3 — CID 121471261

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea (PubChem CID 121471261) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
• PubChem CID: 121471261
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
• SMILES: COc1ccc(C[C@@H](NC(=O)N[C@H]2CCC[C@H]2O)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C22H26N4O3/c1-29-15-11-9-14(10-12-15)13-19(21-23-16-5-2-3-6-17(16)24-21)26-22(28)25-18-7-4-8-20(18)27/h2-3,5-6,9-12,18-20,27H,4,7-8,13H2,1H3,(H,23,24)(H2,25,26,28)/t18-,19+,20+/m0/s1
• InChIKey: HOMGMOTYOOEEDT-XUVXKRRUSA-N
• XLogP: 3.07
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea (CID 121471261) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea.

What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea?

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea is COc1ccc(C[C@@H](NC(=O)N[C@H]2CCC[C@H]2O)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea?

The InChIKey is HOMGMOTYOOEEDT-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-29-15-11-9-14(10-12-15)13-19(21-23-16-5-2-3-6-17(16)24-21)26-22(28)25-18-7-4-8-20(18)27/h2-3,5-6,9-12,18-20,27H,4,7-8,13H2,1H3,(H,23,24)(H2,25,26,28)/t18-,19+,20+/m0/s1.

What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea?

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea is sourced from PubChem (CID 121471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).