1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea

C21H32N4O3 — CID 87007209

About 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea

1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea (PubChem CID 87007209) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
• PubChem CID: 87007209
• Molecular Formula: C21H32N4O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.25
• IUPAC Name: 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
• SMILES: CC(C)COCC(O)CNC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1
• InChI: InChI=1S/C21H32N4O3/c1-15(2)13-28-14-19(26)11-23-21(27)24-18-7-5-6-17(10-18)12-25-9-8-22-20(25)16(3)4/h5-10,15-16,19,26H,11-14H2,1-4H3,(H2,23,24,27)
• InChIKey: KVZAGTGNTQKKJW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?

The IUPAC name of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea (CID 87007209) is 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea is CC(C)COCC(O)CNC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1.

What is the InChIKey of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?

The InChIKey is KVZAGTGNTQKKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-15(2)13-28-14-19(26)11-23-21(27)24-18-7-5-6-17(10-18)12-25-9-8-22-20(25)16(3)4/h5-10,15-16,19,26H,11-14H2,1-4H3,(H2,23,24,27).

What are the key properties of 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?

1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea has a molecular weight of 388.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 87007209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).