1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C26H40IN5O — CID 111347186

About 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111347186) has the molecular formula C26H40IN5O and a molecular weight of 565.54 g/mol. Its IUPAC name is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111347186
• Molecular Formula: C26H40IN5O
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(C)Cc1cccc(CN/C(=N\C)NCC(c2cccc(OC)c2)N2CCCC2)c1.I
• InChI: InChI=1S/C26H39N5O.HI/c1-5-30(3)20-22-11-8-10-21(16-22)18-28-26(27-2)29-19-25(31-14-6-7-15-31)23-12-9-13-24(17-23)32-4;/h8-13,16-17,25H,5-7,14-15,18-20H2,1-4H3,(H2,27,28,29);1H
• InChIKey: USVNEDRFFGTOEQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.27
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-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111347186) is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCN(C)Cc1cccc(CN/C(=N\C)NCC(c2cccc(OC)c2)N2CCCC2)c1.I.

What is the InChIKey of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is USVNEDRFFGTOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O.HI/c1-5-30(3)20-22-11-8-10-21(16-22)18-28-26(27-2)29-19-25(31-14-6-7-15-31)23-12-9-13-24(17-23)32-4;/h8-13,16-17,25H,5-7,14-15,18-20H2,1-4H3,(H2,27,28,29);1H.

What are the key properties of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 565.54 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111347186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).