2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C23H31ClIN5O2 — CID 111082434

About 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111082434) has the molecular formula C23H31ClIN5O2 and a molecular weight of 571.89 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 111082434
• Molecular Formula: C23H31ClIN5O2
• Molecular Weight: 571.89 g/mol
• Exact Mass: 571.12
• IUPAC Name: 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H30ClN5O2.HI/c24-19-5-1-2-6-20(19)29-13-11-28(12-14-29)10-3-9-26-23(25)27-18-7-8-21-22(17-18)31-16-4-15-30-21;/h1-2,5-8,17H,3-4,9-16H2,(H3,25,26,27);1H
• InChIKey: LBCSUYJYYOZLRC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.89
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111082434) is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The InChIKey is LBCSUYJYYOZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2.HI/c24-19-5-1-2-6-20(19)29-13-11-28(12-14-29)10-3-9-26-23(25)27-18-7-8-21-22(17-18)31-16-4-15-30-21;/h1-2,5-8,17H,3-4,9-16H2,(H3,25,26,27);1H.

What are the key properties of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 571.89 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111082434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).