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

C22H34IN5O2 — CID 111743488

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

N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743488) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111743488
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCOCc1ccc(OC)cc1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H33N5O2.HI/c1-4-23-22(27-12-10-19(16-27)20-14-25-26(2)15-20)24-11-5-13-29-17-18-6-8-21(28-3)9-7-18;/h6-9,14-15,19H,4-5,10-13,16-17H2,1-3H3,(H,23,24);1H
• InChIKey: DBGWEGSAHHVPON-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743488) is N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCc1ccc(OC)cc1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is DBGWEGSAHHVPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-4-23-22(27-12-10-19(16-27)20-14-25-26(2)15-20)24-11-5-13-29-17-18-6-8-21(28-3)9-7-18;/h6-9,14-15,19H,4-5,10-13,16-17H2,1-3H3,(H,23,24);1H.

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

N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).