1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C21H25IN4O3 — CID 111316143

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111316143) has the molecular formula C21H25IN4O3 and a molecular weight of 508.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111316143
• Molecular Formula: C21H25IN4O3
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.10
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: C=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C21H24N4O3.HI/c1-15(2)13-22-21(23-14-16-7-9-17(10-8-16)25(26)27)24-19-11-12-28-20-6-4-3-5-18(19)20;/h3-10,19H,1,11-14H2,2H3,(H2,22,23,24);1H
• InChIKey: YEBSOMZPSFESOQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 88.79 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	508.36
LogP ≤ 5	4.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111316143) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21.I.

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

The InChIKey is YEBSOMZPSFESOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.HI/c1-15(2)13-22-21(23-14-16-7-9-17(10-8-16)25(26)27)24-19-11-12-28-20-6-4-3-5-18(19)20;/h3-10,19H,1,11-14H2,2H3,(H2,22,23,24);1H.

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

1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.36 g/mol, XLogP of 4.35, 6 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)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111316143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).