N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H31IN6O3 — CID 111514483

About N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111514483) has the molecular formula C20H31IN6O3 and a molecular weight of 530.41 g/mol. Its IUPAC name is N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111514483
• Molecular Formula: C20H31IN6O3
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCOC(C)c1noc(CN/C(=N\C)N2CCN(c3cccc(OC)c3)CC2)n1.I
• InChI: InChI=1S/C20H30N6O3.HI/c1-5-28-15(2)19-23-18(29-24-19)14-22-20(21-3)26-11-9-25(10-12-26)16-7-6-8-17(13-16)27-4;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,21,22);1H
• InChIKey: KLYVKPFKIVAPKQ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 88.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111514483) is N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCOC(C)c1noc(CN/C(=N\C)N2CCN(c3cccc(OC)c3)CC2)n1.I.

What is the InChIKey of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is KLYVKPFKIVAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3.HI/c1-5-28-15(2)19-23-18(29-24-19)14-22-20(21-3)26-11-9-25(10-12-26)16-7-6-8-17(13-16)27-4;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,21,22);1H.

What are the key properties of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111514483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).