1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea

C18H28N2O3 — CID 99856348

About 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea

1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea (PubChem CID 99856348) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
• PubChem CID: 99856348
• Molecular Formula: C18H28N2O3
• Molecular Weight: 320.43 g/mol
• Exact Mass: 320.21
• IUPAC Name: 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
• SMILES: C[C@H](NC(=O)N[C@H](CCO)C(C)(C)C)[C@@H]1COc2ccccc21
• InChI: InChI=1S/C18H28N2O3/c1-12(14-11-23-15-8-6-5-7-13(14)15)19-17(22)20-16(9-10-21)18(2,3)4/h5-8,12,14,16,21H,9-11H2,1-4H3,(H2,19,20,22)/t12-,14-,16+/m0/s1
• InChIKey: CQTWADFLAYYCTR-DUVNUKRYSA-N
• XLogP: 2.65
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea?

The IUPAC name of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea (CID 99856348) is 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea.

What is the SMILES notation for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea?

The canonical SMILES for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea is C[C@H](NC(=O)N[C@H](CCO)C(C)(C)C)[C@@H]1COc2ccccc21.

What is the InChIKey of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea?

The InChIKey is CQTWADFLAYYCTR-DUVNUKRYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12(14-11-23-15-8-6-5-7-13(14)15)19-17(22)20-16(9-10-21)18(2,3)4/h5-8,12,14,16,21H,9-11H2,1-4H3,(H2,19,20,22)/t12-,14-,16+/m0/s1.

What are the key properties of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea?

1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea has a molecular weight of 320.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea is sourced from PubChem (CID 99856348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).