2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

C20H27N3O4 — CID 111672609

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111672609) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• PubChem CID: 111672609
• Molecular Formula: C20H27N3O4
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.20
• IUPAC Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccco1
• InChI: InChI=1S/C20H27N3O4/c1-3-21-19(23-14-20(2,24)18-6-4-9-27-18)22-13-15-7-8-16-17(12-15)26-11-5-10-25-16/h4,6-9,12,24H,3,5,10-11,13-14H2,1-2H3,(H2,21,22,23)
• InChIKey: WFMAJUYGDPMLCK-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (CID 111672609) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(C)(O)c1ccco1.

What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

The InChIKey is WFMAJUYGDPMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-21-19(23-14-20(2,24)18-6-4-9-27-18)22-13-15-7-8-16-17(12-15)26-11-5-10-25-16/h4,6-9,12,24H,3,5,10-11,13-14H2,1-2H3,(H2,21,22,23).

What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 373.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111672609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).