1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C20H34IN5O3S — CID 111347206

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111347206) has the molecular formula C20H34IN5O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111347206
• Molecular Formula: C20H34IN5O3S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.14
• IUPAC Name: 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCCS1(=O)=O)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C20H33N5O3S.HI/c1-21-20(22-9-13-25-12-6-14-29(25,26)27)23-16-19(24-10-3-4-11-24)17-7-5-8-18(15-17)28-2;/h5,7-8,15,19H,3-4,6,9-14,16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: AGVDUQABZOXMLE-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	1.65
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-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111347206) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCCS1(=O)=O)NCC(c1cccc(OC)c1)N1CCCC1.I.

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

The InChIKey is AGVDUQABZOXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3S.HI/c1-21-20(22-9-13-25-12-6-14-29(25,26)27)23-16-19(24-10-3-4-11-24)17-7-5-8-18(15-17)28-2;/h5,7-8,15,19H,3-4,6,9-14,16H2,1-2H3,(H2,21,22,23);1H.

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

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 551.50 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111347206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).