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

C23H41IN6O — CID 111322969

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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111322969) has the molecular formula C23H41IN6O and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111322969
• Molecular Formula: C23H41IN6O
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.24
• IUPAC Name: 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(CCN/C(=N\C)NCC(c2ccccc2OC)N2CCCC2)CC1.I
• InChI: InChI=1S/C23H40N6O.HI/c1-4-27-15-17-28(18-16-27)14-11-25-23(24-2)26-19-21(29-12-7-8-13-29)20-9-5-6-10-22(20)30-3;/h5-6,9-10,21H,4,7-8,11-19H2,1-3H3,(H2,24,25,26);1H
• InChIKey: HPCIKVTVNFHVAE-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 55.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	2.25
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-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111322969) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

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

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

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

The InChIKey is HPCIKVTVNFHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O.HI/c1-4-27-15-17-28(18-16-27)14-11-25-23(24-2)26-19-21(29-12-7-8-13-29)20-9-5-6-10-22(20)30-3;/h5-6,9-10,21H,4,7-8,11-19H2,1-3H3,(H2,24,25,26);1H.

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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.53 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).