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

C24H36IN5O2 — CID 111742132

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

N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742132) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742132
• Molecular Formula: C24H36IN5O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C24H35N5O2.HI/c1-4-25-23(29-12-9-19(17-29)20-15-27-28(2)16-20)26-18-24(10-13-31-14-11-24)21-5-7-22(30-3)8-6-21;/h5-8,15-16,19H,4,9-14,17-18H2,1-3H3,(H,25,26);1H
• InChIKey: JIFNDMNBQGRUET-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.55
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'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742132) is N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is JIFNDMNBQGRUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-4-25-23(29-12-9-19(17-29)20-15-27-28(2)16-20)26-18-24(10-13-31-14-11-24)21-5-7-22(30-3)8-6-21;/h5-8,15-16,19H,4,9-14,17-18H2,1-3H3,(H,25,26);1H.

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

N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).