3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C22H33N7O — CID 111282485

About 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111282485) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
• PubChem CID: 111282485
• Molecular Formula: C22H33N7O
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.27
• IUPAC Name: 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
• SMILES: CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N(C)Cc1ccccc1OC
• InChI: InChI=1S/C22H33N7O/c1-4-23-21(27(2)18-19-8-5-6-9-20(19)30-3)26-12-13-28-14-16-29(17-15-28)22-24-10-7-11-25-22/h5-11H,4,12-18H2,1-3H3,(H,23,26)
• InChIKey: CFVFBXGENYOHLO-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111282485) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

What is the SMILES notation for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N(C)Cc1ccccc1OC.

What is the InChIKey of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

The InChIKey is CFVFBXGENYOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-4-23-21(27(2)18-19-8-5-6-9-20(19)30-3)26-12-13-28-14-16-29(17-15-28)22-24-10-7-11-25-22/h5-11H,4,12-18H2,1-3H3,(H,23,26).

What are the key properties of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111282485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).