ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate

C12H20N4O6 — CID 135797433

About ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate

ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate (PubChem CID 135797433) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate
• PubChem CID: 135797433
• Molecular Formula: C12H20N4O6
• Molecular Weight: 316.31 g/mol
• Exact Mass: 316.14
• IUPAC Name: ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate
• SMILES: CCOC(=O)N/N=C(/C)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
• InChI: InChI=1S/C12H20N4O6/c1-3-22-12(21)16-15-6(2)11-13-4-7(14-11)9(19)10(20)8(18)5-17/h4,8-10,17-20H,3,5H2,1-2H3,(H,13,14)(H,16,21)/b15-6-/t8-,9-,10-/m1/s1
• InChIKey: KOMOEBYYFANJKK-CHQMSXHNSA-N
• XLogP: -1.37
• TPSA: 160.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.31
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate?

The IUPAC name of ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate (CID 135797433) is ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate.

What is the SMILES notation for ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate?

The canonical SMILES for ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate is CCOC(=O)N/N=C(/C)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.

What is the InChIKey of ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate?

The InChIKey is KOMOEBYYFANJKK-CHQMSXHNSA-N. The full InChI is InChI=1S/C12H20N4O6/c1-3-22-12(21)16-15-6(2)11-13-4-7(14-11)9(19)10(20)8(18)5-17/h4,8-10,17-20H,3,5H2,1-2H3,(H,13,14)(H,16,21)/b15-6-/t8-,9-,10-/m1/s1.

What are the key properties of ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate?

ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate has a molecular weight of 316.31 g/mol, XLogP of -1.37, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate is sourced from PubChem (CID 135797433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).