1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea

C21H31N3O2 — CID 100844722

About 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea (PubChem CID 100844722) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
• PubChem CID: 100844722
• Molecular Formula: C21H31N3O2
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.24
• IUPAC Name: 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
• SMILES: Cc1c([C@H](C)NC(=O)NC[C@H](C)N2CCC[C@@H](C)C2)oc2ccccc12
• InChI: InChI=1S/C21H31N3O2/c1-14-8-7-11-24(13-14)15(2)12-22-21(25)23-17(4)20-16(3)18-9-5-6-10-19(18)26-20/h5-6,9-10,14-15,17H,7-8,11-13H2,1-4H3,(H2,22,23,25)/t14-,15+,17+/m1/s1
• InChIKey: NBJDJHUVNQKGSZ-VYDXJSESSA-N
• XLogP: 4.22
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?

The IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea (CID 100844722) is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea.

What is the SMILES notation for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?

The canonical SMILES for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea is Cc1c([C@H](C)NC(=O)NC[C@H](C)N2CCC[C@@H](C)C2)oc2ccccc12.

What is the InChIKey of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?

The InChIKey is NBJDJHUVNQKGSZ-VYDXJSESSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14-8-7-11-24(13-14)15(2)12-22-21(25)23-17(4)20-16(3)18-9-5-6-10-19(18)26-20/h5-6,9-10,14-15,17H,7-8,11-13H2,1-4H3,(H2,22,23,25)/t14-,15+,17+/m1/s1.

What are the key properties of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea?

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea has a molecular weight of 357.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea is sourced from PubChem (CID 100844722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).