1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea

C21H27N3O2 — CID 90558202

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 90558202) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea
• PubChem CID: 90558202
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea
• SMILES: Cc1cc(C)cc(NC(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)c1
• InChI: InChI=1S/C21H27N3O2/c1-14-9-15(2)11-18(10-14)23-21(25)22-13-19(24(3)4)16-5-6-20-17(12-16)7-8-26-20/h5-6,9-12,19H,7-8,13H2,1-4H3,(H2,22,23,25)
• InChIKey: GGGYCBNBYTXCSX-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 53.60 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	353.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea (CID 90558202) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)c1.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea?

The InChIKey is GGGYCBNBYTXCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-9-15(2)11-18(10-14)23-21(25)22-13-19(24(3)4)16-5-6-20-17(12-16)7-8-26-20/h5-6,9-12,19H,7-8,13H2,1-4H3,(H2,22,23,25).

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 353.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 90558202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).