2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide

C20H30ClIN4O2 — CID 119150112

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 119150112) has the molecular formula C20H30ClIN4O2 and a molecular weight of 520.84 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 119150112
• Molecular Formula: C20H30ClIN4O2
• Molecular Weight: 520.84 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC1CCN(C2CC2)C1.I
• InChI: InChI=1S/C20H29ClN4O2.HI/c1-2-22-20(24-15-6-7-25(13-15)16-4-5-16)23-12-14-10-17(21)19-18(11-14)26-8-3-9-27-19;/h10-11,15-16H,2-9,12-13H2,1H3,(H2,22,23,24);1H
• InChIKey: SEPUFMLHGBPFBT-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.84
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide (CID 119150112) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC1CCN(C2CC2)C1.I.

What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is SEPUFMLHGBPFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2.HI/c1-2-22-20(24-15-6-7-25(13-15)16-4-5-16)23-12-14-10-17(21)19-18(11-14)26-8-3-9-27-19;/h10-11,15-16H,2-9,12-13H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide?

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 520.84 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119150112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).