N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C20H29ClIN5O2 — CID 111742980

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742980) has the molecular formula C20H29ClIN5O2 and a molecular weight of 533.84 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742980
• Molecular Formula: C20H29ClIN5O2
• Molecular Weight: 533.84 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCOc1c(Cl)cc(CN/C(=N/C)N2CCC(c3cnn(C)c3)C2)cc1OC.I
• InChI: InChI=1S/C20H28ClN5O2.HI/c1-5-28-19-17(21)8-14(9-18(19)27-4)10-23-20(22-2)26-7-6-15(13-26)16-11-24-25(3)12-16;/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,22,23);1H
• InChIKey: IJFSUJABJFWGFL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	3.66
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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742980) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCOc1c(Cl)cc(CN/C(=N/C)N2CCC(c3cnn(C)c3)C2)cc1OC.I.

What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is IJFSUJABJFWGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O2.HI/c1-5-28-19-17(21)8-14(9-18(19)27-4)10-23-20(22-2)26-7-6-15(13-26)16-11-24-25(3)12-16;/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,22,23);1H.

What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 533.84 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).