1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea

C18H26N2O4 — CID 95155893

About 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea

1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 95155893) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

• Compound Name: 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea
• PubChem CID: 95155893
• Molecular Formula: C18H26N2O4
• Molecular Weight: 334.42 g/mol
• Exact Mass: 334.19
• IUPAC Name: 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea
• SMILES: CCOc1cc2c(cc1NC(=O)NC1CCC(O)CC1)O[C@@H](C)C2
• InChI: InChI=1S/C18H26N2O4/c1-3-23-17-9-12-8-11(2)24-16(12)10-15(17)20-18(22)19-13-4-6-14(21)7-5-13/h9-11,13-14,21H,3-8H2,1-2H3,(H2,19,20,22)/t11-,13?,14?/m0/s1
• InChIKey: INJCOYCLHBWKQP-XGNXJENSSA-N
• XLogP: 2.83
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.42
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea?

The IUPAC name of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea (CID 95155893) is 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea.

What is the SMILES notation for 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea?

The canonical SMILES for 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea is CCOc1cc2c(cc1NC(=O)NC1CCC(O)CC1)O[C@@H](C)C2.

What is the InChIKey of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea?

The InChIKey is INJCOYCLHBWKQP-XGNXJENSSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-17-9-12-8-11(2)24-16(12)10-15(17)20-18(22)19-13-4-6-14(21)7-5-13/h9-11,13-14,21H,3-8H2,1-2H3,(H2,19,20,22)/t11-,13?,14?/m0/s1.

What are the key properties of 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea?

1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 334.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 95155893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).