2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H35IN4O2S — CID 111012058

About 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012058) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111012058
• Molecular Formula: C20H35IN4O2S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COCC1CC1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C20H34N4O2S.HI/c1-2-21-20(22-12-17(25)15-26-14-16-7-8-16)23-13-18(19-6-5-11-27-19)24-9-3-4-10-24;/h5-6,11,16-18,25H,2-4,7-10,12-15H2,1H3,(H2,21,22,23);1H
• InChIKey: NKYIHJNZHSCPMZ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
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 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012058) is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COCC1CC1)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is NKYIHJNZHSCPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-2-21-20(22-12-17(25)15-26-14-16-7-8-16)23-13-18(19-6-5-11-27-19)24-9-3-4-10-24;/h5-6,11,16-18,25H,2-4,7-10,12-15H2,1H3,(H2,21,22,23);1H.

What are the key properties of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).