1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea

C18H24N4O2 — CID 125167700

About 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea (PubChem CID 125167700) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 125167700
• Molecular Formula: C18H24N4O2
• Molecular Weight: 328.42 g/mol
• Exact Mass: 328.19
• IUPAC Name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
• SMILES: CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)16(9-22-7-6-19-12-22)21-17(23)20-15-5-4-13-10-24-11-14(13)8-15/h4-8,12,16H,9-11H2,1-3H3,(H2,20,21,23)/t16-/m1/s1
• InChIKey: SFZBLELFVVBHMS-MRXNPFEDSA-N
• XLogP: 3.15
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.42
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?

The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea (CID 125167700) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea.

What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?

The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea is CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc2c(c1)COC2.

What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?

The InChIKey is SFZBLELFVVBHMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)16(9-22-7-6-19-12-22)21-17(23)20-15-5-4-13-10-24-11-14(13)8-15/h4-8,12,16H,9-11H2,1-3H3,(H2,20,21,23)/t16-/m1/s1.

What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea?

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea has a molecular weight of 328.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 125167700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).