1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C21H29IN6O — CID 111598407

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111598407) has the molecular formula C21H29IN6O and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111598407
• Molecular Formula: C21H29IN6O
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CN1CCN(c2cc(C/N=C(\N)NC3CCOc4ccccc43)ccn2)CC1.I
• InChI: InChI=1S/C21H28N6O.HI/c1-26-9-11-27(12-10-26)20-14-16(6-8-23-20)15-24-21(22)25-18-7-13-28-19-5-3-2-4-17(18)19;/h2-6,8,14,18H,7,9-13,15H2,1H3,(H3,22,24,25);1H
• InChIKey: OMQLCPDVKUCKSW-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 79.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111598407) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CN1CCN(c2cc(C/N=C(\N)NC3CCOc4ccccc43)ccn2)CC1.I.

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

The InChIKey is OMQLCPDVKUCKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.HI/c1-26-9-11-27(12-10-26)20-14-16(6-8-23-20)15-24-21(22)25-18-7-13-28-19-5-3-2-4-17(18)19;/h2-6,8,14,18H,7,9-13,15H2,1H3,(H3,22,24,25);1H.

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).