1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea

C21H23FN4O2 — CID 139008352

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea (PubChem CID 139008352) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
• PubChem CID: 139008352
• Molecular Formula: C21H23FN4O2
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.18
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
• SMILES: CC1(C)CC(NC(=O)NCCc2nc3ccccc3[nH]2)c2ccc(F)cc2O1
• InChI: InChI=1S/C21H23FN4O2/c1-21(2)12-17(14-8-7-13(22)11-18(14)28-21)26-20(27)23-10-9-19-24-15-5-3-4-6-16(15)25-19/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,25)(H2,23,26,27)
• InChIKey: SVQQNQAMXBSTDX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea (CID 139008352) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea is CC1(C)CC(NC(=O)NCCc2nc3ccccc3[nH]2)c2ccc(F)cc2O1.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?

The InChIKey is SVQQNQAMXBSTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2)12-17(14-8-7-13(22)11-18(14)28-21)26-20(27)23-10-9-19-24-15-5-3-4-6-16(15)25-19/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,25)(H2,23,26,27).

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea has a molecular weight of 382.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea is sourced from PubChem (CID 139008352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).