1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide

C23H40IN5O — CID 111292156

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111292156) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111292156
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCC1CCN(C)CC1.I
• InChI: InChI=1S/C23H39N5O.HI/c1-4-24-23(25-17-19-11-15-27(2)16-12-19)26-18-22(28-13-5-6-14-28)20-7-9-21(29-3)10-8-20;/h7-10,19,22H,4-6,11-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JITMWASACJWHHY-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111292156) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCC1CCN(C)CC1.I.

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

The InChIKey is JITMWASACJWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-24-23(25-17-19-11-15-27(2)16-12-19)26-18-22(28-13-5-6-14-28)20-7-9-21(29-3)10-8-20;/h7-10,19,22H,4-6,11-18H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).