1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea

C17H21N3O2 — CID 97242454

About 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea

1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 97242454) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
• PubChem CID: 97242454
• Molecular Formula: C17H21N3O2
• Molecular Weight: 299.37 g/mol
• Exact Mass: 299.16
• IUPAC Name: 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
• SMILES: C[C@H](NC(=O)NCc1ccn(C)c1)[C@H]1COc2ccccc21
• InChI: InChI=1S/C17H21N3O2/c1-12(15-11-22-16-6-4-3-5-14(15)16)19-17(21)18-9-13-7-8-20(2)10-13/h3-8,10,12,15H,9,11H2,1-2H3,(H2,18,19,21)/t12-,15+/m0/s1
• InChIKey: QCCQOFWVKHJCMB-SWLSCSKDSA-N
• XLogP: 2.39
• TPSA: 55.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.37
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

The IUPAC name of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 97242454) is 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

What is the SMILES notation for 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

The canonical SMILES for 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea is C[C@H](NC(=O)NCc1ccn(C)c1)[C@H]1COc2ccccc21.

What is the InChIKey of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

The InChIKey is QCCQOFWVKHJCMB-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(15-11-22-16-6-4-3-5-14(15)16)19-17(21)18-9-13-7-8-20(2)10-13/h3-8,10,12,15H,9,11H2,1-2H3,(H2,18,19,21)/t12-,15+/m0/s1.

What are the key properties of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 299.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 97242454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).