N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

C21H25N3O6 — CID 9401183

About N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 9401183) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 9401183
• Molecular Formula: C21H25N3O6
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.17
• IUPAC Name: N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CNC(=O)CNC(=O)c1ccco1)O[C@H](C)C2
• InChI: InChI=1S/C21H25N3O6/c1-3-28-17-8-14-7-13(2)30-18(14)9-15(17)10-22-19(25)11-23-20(26)12-24-21(27)16-5-4-6-29-16/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)/t13-/m1/s1
• InChIKey: XGKIYGIPGZOVOG-CYBMUJFWSA-N
• XLogP: 1.16
• TPSA: 118.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 9401183) is N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is CCOc1cc2c(cc1CNC(=O)CNC(=O)CNC(=O)c1ccco1)O[C@H](C)C2.

What is the InChIKey of N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is XGKIYGIPGZOVOG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-3-28-17-8-14-7-13(2)30-18(14)9-15(17)10-22-19(25)11-23-20(26)12-24-21(27)16-5-4-6-29-16/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)/t13-/m1/s1.

What are the key properties of N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?

N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 9401183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).