1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C25H45IN6O — CID 111322625

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111322625) has the molecular formula C25H45IN6O and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111322625
• Molecular Formula: C25H45IN6O
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.27
• IUPAC Name: 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(CC(C)CN/C(=N\C)NCC(c2ccccc2OC)N2CCCC2)CC1.I
• InChI: InChI=1S/C25H44N6O.HI/c1-5-29-14-16-30(17-15-29)20-21(2)18-27-25(26-3)28-19-23(31-12-8-9-13-31)22-10-6-7-11-24(22)32-4;/h6-7,10-11,21,23H,5,8-9,12-20H2,1-4H3,(H2,26,27,28);1H
• InChIKey: QXNWDPJEERVTTF-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 55.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
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 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111322625) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)NCC(c2ccccc2OC)N2CCCC2)CC1.I.

What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is QXNWDPJEERVTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O.HI/c1-5-29-14-16-30(17-15-29)20-21(2)18-27-25(26-3)28-19-23(31-12-8-9-13-31)22-10-6-7-11-24(22)32-4;/h6-7,10-11,21,23H,5,8-9,12-20H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 572.58 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111322625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).