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

C23H40IN5O — CID 111346966

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

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111346966) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111346966
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC1CCN(C)CC1)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C23H39N5O.HI/c1-24-23(25-12-9-19-10-15-27(2)16-11-19)26-18-22(28-13-4-5-14-28)20-7-6-8-21(17-20)29-3;/h6-8,17,19,22H,4-5,9-16,18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: XUCZVLRLROHEIG-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-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111346966) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCN(C)CC1)NCC(c1cccc(OC)c1)N1CCCC1.I.

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

The InChIKey is XUCZVLRLROHEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-24-23(25-12-9-19-10-15-27(2)16-11-19)26-18-22(28-13-4-5-14-28)20-7-6-8-21(17-20)29-3;/h6-8,17,19,22H,4-5,9-16,18H2,1-3H3,(H2,24,25,26);1H.

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

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]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-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111346966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).