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

C21H34ClIN4O2 — CID 111018604

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018604) has the molecular formula C21H34ClIN4O2 and a molecular weight of 536.89 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111018604
• Molecular Formula: C21H34ClIN4O2
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/Cc2cc(Cl)c3c(c2)OCCCO3)NCC)CC1.I
• InChI: InChI=1S/C21H33ClN4O2.HI/c1-3-8-26-9-6-17(7-10-26)25-21(23-4-2)24-15-16-13-18(22)20-19(14-16)27-11-5-12-28-20;/h13-14,17H,3-12,15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: GNDJHDIJRGWYOW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	4.05
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-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018604) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2cc(Cl)c3c(c2)OCCCO3)NCC)CC1.I.

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

The InChIKey is GNDJHDIJRGWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O2.HI/c1-3-8-26-9-6-17(7-10-26)25-21(23-4-2)24-15-16-13-18(22)20-19(14-16)27-11-5-12-28-20;/h13-14,17H,3-12,15H2,1-2H3,(H2,23,24,25);1H.

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 536.89 g/mol, XLogP of 4.05, 6 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-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).