N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

C25H33IN6O — CID 111290180

About N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290180) has the molecular formula C25H33IN6O and a molecular weight of 560.48 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111290180
• Molecular Formula: C25H33IN6O
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C25H32N6O.HI/c1-3-27-25(28-18-21-6-4-7-22(16-21)19-29-11-10-26-20-29)31-14-12-30(13-15-31)23-8-5-9-24(17-23)32-2;/h4-11,16-17,20H,3,12-15,18-19H2,1-2H3,(H,27,28);1H
• InChIKey: SIFYYOFBIYBJQM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	3.85
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-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111290180) is N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(c2cccc(OC)c2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is SIFYYOFBIYBJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.HI/c1-3-27-25(28-18-21-6-4-7-22(16-21)19-29-11-10-26-20-29)31-14-12-30(13-15-31)23-8-5-9-24(17-23)32-2;/h4-11,16-17,20H,3,12-15,18-19H2,1-2H3,(H,27,28);1H.

What are the key properties of N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).