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

C22H27IN4O2 — CID 111598539

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111598539) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111598539
• Molecular Formula: C22H27IN4O2
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.12
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC1CCOc2ccccc21
• InChI: InChI=1S/C22H26N4O2.HI/c23-22(25-19-10-12-28-20-8-2-1-7-18(19)20)24-14-16-5-3-6-17(13-16)15-26-11-4-9-21(26)27;/h1-3,5-8,13,19H,4,9-12,14-15H2,(H3,23,24,25);1H
• InChIKey: YUMPGOHWSHRMGM-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 79.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.36
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 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111598539) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC1CCOc2ccccc21.

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

The InChIKey is YUMPGOHWSHRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.HI/c23-22(25-19-10-12-28-20-8-2-1-7-18(19)20)24-14-16-5-3-6-17(13-16)15-26-11-4-9-21(26)27;/h1-3,5-8,13,19H,4,9-12,14-15H2,(H3,23,24,25);1H.

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).