N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C22H32ClIN6O — CID 111742992

About N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742992) has the molecular formula C22H32ClIN6O and a molecular weight of 558.90 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742992
• Molecular Formula: C22H32ClIN6O
• Molecular Weight: 558.90 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC(c1cccc(Cl)c1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H31ClN6O.HI/c1-24-22(29-7-6-18(16-29)19-13-26-27(2)15-19)25-14-21(28-8-10-30-11-9-28)17-4-3-5-20(23)12-17;/h3-5,12-13,15,18,21H,6-11,14,16H2,1-2H3,(H,24,25);1H
• InChIKey: SRKKKCXCILIAMK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.90
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742992) is N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(c1cccc(Cl)c1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is SRKKKCXCILIAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O.HI/c1-24-22(29-7-6-18(16-29)19-13-26-27(2)15-19)25-14-21(28-8-10-30-11-9-28)17-4-3-5-20(23)12-17;/h3-5,12-13,15,18,21H,6-11,14,16H2,1-2H3,(H,24,25);1H.

What are the key properties of N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 558.90 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).