N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C26H40IN7 — CID 111219816

About N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219816) has the molecular formula C26H40IN7 and a molecular weight of 577.56 g/mol. Its IUPAC name is N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111219816
• Molecular Formula: C26H40IN7
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C26H39N7.HI/c1-3-27-26(33-19-17-32(18-20-33)25-11-7-8-12-28-25)29-21-23-9-5-6-10-24(23)22-31-15-13-30(4-2)14-16-31;/h5-12H,3-4,13-22H2,1-2H3,(H,27,29);1H
• InChIKey: SBOUBRAOCJOQHD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 50.24 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	577.56
LogP ≤ 5	3.12
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'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219816) is N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)N1CCN(c2ccccn2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is SBOUBRAOCJOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7.HI/c1-3-27-26(33-19-17-32(18-20-33)25-11-7-8-12-28-25)29-21-23-9-5-6-10-24(23)22-31-15-13-30(4-2)14-16-31;/h5-12H,3-4,13-22H2,1-2H3,(H,27,29);1H.

What are the key properties of N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).