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

C23H30IN3O3 — CID 111600269

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

2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111600269) has the molecular formula C23H30IN3O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• PubChem CID: 111600269
• Molecular Formula: C23H30IN3O3
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1OC1CCCC1.I
• InChI: InChI=1S/C23H29N3O3.HI/c1-27-21-11-10-16(14-22(21)29-17-6-2-3-7-17)15-25-23(24)26-19-12-13-28-20-9-5-4-8-18(19)20;/h4-5,8-11,14,17,19H,2-3,6-7,12-13,15H2,1H3,(H3,24,25,26);1H
• InChIKey: IIBWNSYDMHWMAF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 78.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	4.56
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111600269) is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1OC1CCCC1.I.

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

The InChIKey is IIBWNSYDMHWMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.HI/c1-27-21-11-10-16(14-22(21)29-17-6-2-3-7-17)15-25-23(24)26-19-12-13-28-20-9-5-4-8-18(19)20;/h4-5,8-11,14,17,19H,2-3,6-7,12-13,15H2,1H3,(H3,24,25,26);1H.

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

2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).