2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C22H28ClIN4O — CID 111600049

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111600049) has the molecular formula C22H28ClIN4O and a molecular weight of 526.85 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• PubChem CID: 111600049
• Molecular Formula: C22H28ClIN4O
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• SMILES: Cc1ccc(Cl)cc1N1CCC(C/N=C(\N)NC2CCOc3ccccc32)C1.I
• InChI: InChI=1S/C22H27ClN4O.HI/c1-15-6-7-17(23)12-20(15)27-10-8-16(14-27)13-25-22(24)26-19-9-11-28-21-5-3-2-4-18(19)21;/h2-7,12,16,19H,8-11,13-14H2,1H3,(H3,24,25,26);1H
• InChIKey: CKZVOIYNLXBPEZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 62.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111600049) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is Cc1ccc(Cl)cc1N1CCC(C/N=C(\N)NC2CCOc3ccccc32)C1.I.

What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The InChIKey is CKZVOIYNLXBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O.HI/c1-15-6-7-17(23)12-20(15)27-10-8-16(14-27)13-25-22(24)26-19-9-11-28-21-5-3-2-4-18(19)21;/h2-7,12,16,19H,8-11,13-14H2,1H3,(H3,24,25,26);1H.

What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 526.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111600049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).