2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol

C17H23N3O4 — CID 135090272

About 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol

2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol (PubChem CID 135090272) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol
• PubChem CID: 135090272
• Molecular Formula: C17H23N3O4
• Molecular Weight: 333.39 g/mol
• Exact Mass: 333.17
• IUPAC Name: 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol
• SMILES: COc1cc2c(cc1CN(CCO)Cc1ncc[nH]1)OCCCO2
• InChI: InChI=1S/C17H23N3O4/c1-22-14-10-16-15(23-7-2-8-24-16)9-13(14)11-20(5-6-21)12-17-18-3-4-19-17/h3-4,9-10,21H,2,5-8,11-12H2,1H3,(H,18,19)
• InChIKey: GXIILRAHFCTNFY-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 79.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.39
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol?

The IUPAC name of 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol (CID 135090272) is 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol.

What is the SMILES notation for 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol?

The canonical SMILES for 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol is COc1cc2c(cc1CN(CCO)Cc1ncc[nH]1)OCCCO2.

What is the InChIKey of 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol?

The InChIKey is GXIILRAHFCTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-22-14-10-16-15(23-7-2-8-24-16)9-13(14)11-20(5-6-21)12-17-18-3-4-19-17/h3-4,9-10,21H,2,5-8,11-12H2,1H3,(H,18,19).

What are the key properties of 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol?

2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol has a molecular weight of 333.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol is sourced from PubChem (CID 135090272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).