1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C24H31IN6O2 — CID 111906986

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111906986) has the molecular formula C24H31IN6O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111906986
• Molecular Formula: C24H31IN6O2
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.16
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• SMILES: Cc1ccc(OCCN/C(=N\Cc2nnc(C)n2C)NC2CCOc3ccccc32)cc1.I
• InChI: InChI=1S/C24H30N6O2.HI/c1-17-8-10-19(11-9-17)31-15-13-25-24(26-16-23-29-28-18(2)30(23)3)27-21-12-14-32-22-7-5-4-6-20(21)22;/h4-11,21H,12-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: WYBCOLJVPLFWNM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111906986) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is Cc1ccc(OCCN/C(=N\Cc2nnc(C)n2C)NC2CCOc3ccccc32)cc1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The InChIKey is WYBCOLJVPLFWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.HI/c1-17-8-10-19(11-9-17)31-15-13-25-24(26-16-23-29-28-18(2)30(23)3)27-21-12-14-32-22-7-5-4-6-20(21)22;/h4-11,21H,12-16H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111906986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).