1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea

C22H28N4O2 — CID 87036375

About 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea

1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 87036375) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 87036375
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
• SMILES: Cc1c(C(C)NC(=O)N(CCN(C)C)Cc2cccnc2)oc2ccccc12
• InChI: InChI=1S/C22H28N4O2/c1-16-19-9-5-6-10-20(19)28-21(16)17(2)24-22(27)26(13-12-25(3)4)15-18-8-7-11-23-14-18/h5-11,14,17H,12-13,15H2,1-4H3,(H,24,27)
• InChIKey: NHIFSPXCGYOFQU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea (CID 87036375) is 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea is Cc1c(C(C)NC(=O)N(CCN(C)C)Cc2cccnc2)oc2ccccc12.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?

The InChIKey is NHIFSPXCGYOFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-19-9-5-6-10-20(19)28-21(16)17(2)24-22(27)26(13-12-25(3)4)15-18-8-7-11-23-14-18/h5-11,14,17H,12-13,15H2,1-4H3,(H,24,27).

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea?

1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 380.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 87036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).