N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C24H31IN4O — CID 111723272

About N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723272) has the molecular formula C24H31IN4O and a molecular weight of 518.44 g/mol. Its IUPAC name is N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111723272
• Molecular Formula: C24H31IN4O
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.15
• IUPAC Name: N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(CN2CCCC2=O)c1)N1CCC(c2ccccc2)C1.I
• InChI: InChI=1S/C24H30N4O.HI/c1-25-24(28-14-12-22(18-28)21-9-3-2-4-10-21)26-16-19-7-5-8-20(15-19)17-27-13-6-11-23(27)29;/h2-5,7-10,15,22H,6,11-14,16-18H2,1H3,(H,25,26);1H
• InChIKey: OFIYAMCVSLLZLL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723272) is N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)N1CCC(c2ccccc2)C1.I.

What is the InChIKey of N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is OFIYAMCVSLLZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O.HI/c1-25-24(28-14-12-22(18-28)21-9-3-2-4-10-21)26-16-19-7-5-8-20(15-19)17-27-13-6-11-23(27)29;/h2-5,7-10,15,22H,6,11-14,16-18H2,1H3,(H,25,26);1H.

What are the key properties of N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?

N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).