N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C26H35IN6O — CID 111133568

About N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111133568) has the molecular formula C26H35IN6O and a molecular weight of 574.51 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111133568
• Molecular Formula: C26H35IN6O
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCN(c2ccccc2OC)CC1.I
• InChI: InChI=1S/C26H34N6O.HI/c1-4-27-26(31-16-14-30(15-17-31)24-10-5-6-11-25(24)33-3)29-19-22-8-7-9-23(18-22)20-32-13-12-28-21(32)2;/h5-13,18H,4,14-17,19-20H2,1-3H3,(H,27,29);1H
• InChIKey: OCWQXLSHBHSLTN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 57.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	4.15
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-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111133568) is N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCN(c2ccccc2OC)CC1.I.

What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is OCWQXLSHBHSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-4-27-26(31-16-14-30(15-17-31)24-10-5-6-11-25(24)33-3)29-19-22-8-7-9-23(18-22)20-32-13-12-28-21(32)2;/h5-13,18H,4,14-17,19-20H2,1-3H3,(H,27,29);1H.

What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).