1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

C24H34IN5O — CID 111598869

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111598869) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111598869
• Molecular Formula: C24H34IN5O
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\CCCCN1CCN(c2ccccc2)CC1)NC1CCOc2ccccc21
• InChI: InChI=1S/C24H33N5O.HI/c25-24(27-22-12-19-30-23-11-5-4-10-21(22)23)26-13-6-7-14-28-15-17-29(18-16-28)20-8-2-1-3-9-20;/h1-5,8-11,22H,6-7,12-19H2,(H3,25,26,27);1H
• InChIKey: IXUBTBTVEPJHMM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 66.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111598869) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is I.N/C(=N\CCCCN1CCN(c2ccccc2)CC1)NC1CCOc2ccccc21.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is IXUBTBTVEPJHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c25-24(27-22-12-19-30-23-11-5-4-10-21(22)23)26-13-6-7-14-28-15-17-29(18-16-28)20-8-2-1-3-9-20;/h1-5,8-11,22H,6-7,12-19H2,(H3,25,26,27);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111598869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).