N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C22H34IN5O2 — CID 111742534

About N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742534) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742534
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCCOc1ccc(C/N=C(\NCC)N2CCC(c3cnn(C)c3)C2)cc1OC.I
• InChI: InChI=1S/C22H33N5O2.HI/c1-5-11-29-20-8-7-17(12-21(20)28-4)13-24-22(23-6-2)27-10-9-18(16-27)19-14-25-26(3)15-19;/h7-8,12,14-15,18H,5-6,9-11,13,16H2,1-4H3,(H,23,24);1H
• InChIKey: JSZOCXBJKFLHLG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.79
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-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742534) is N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCCOc1ccc(C/N=C(\NCC)N2CCC(c3cnn(C)c3)C2)cc1OC.I.

What is the InChIKey of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is JSZOCXBJKFLHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-5-11-29-20-8-7-17(12-21(20)28-4)13-24-22(23-6-2)27-10-9-18(16-27)19-14-25-26(3)15-19;/h7-8,12,14-15,18H,5-6,9-11,13,16H2,1-4H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).