1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea

C18H25N3O3 — CID 97101155

About 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea

1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea (PubChem CID 97101155) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea
• PubChem CID: 97101155
• Molecular Formula: C18H25N3O3
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.19
• IUPAC Name: 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea
• SMILES: CCOc1cc2c(cc1CNC(=O)N(C)C[C@@H](C)C#N)O[C@@H](C)C2
• InChI: InChI=1S/C18H25N3O3/c1-5-23-16-7-14-6-13(3)24-17(14)8-15(16)10-20-18(22)21(4)11-12(2)9-19/h7-8,12-13H,5-6,10-11H2,1-4H3,(H,20,22)/t12-,13-/m0/s1
• InChIKey: KKAXMSCLYQVPKZ-STQMWFEESA-N
• XLogP: 2.71
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea (CID 97101155) is 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea.

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

The canonical SMILES for 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea is CCOc1cc2c(cc1CNC(=O)N(C)C[C@@H](C)C#N)O[C@@H](C)C2.

What is the InChIKey of 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea?

The InChIKey is KKAXMSCLYQVPKZ-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-23-16-7-14-6-13(3)24-17(14)8-15(16)10-20-18(22)21(4)11-12(2)9-19/h7-8,12-13H,5-6,10-11H2,1-4H3,(H,20,22)/t12-,13-/m0/s1.

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

1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea has a molecular weight of 331.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea is sourced from PubChem (CID 97101155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).