1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C22H40IN5O — CID 111317857

About 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317857) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111317857
• Molecular Formula: C22H40IN5O
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCCC1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C22H39N5O.HI/c1-5-23-22(25-19-10-14-26(15-11-19)17(2)3)24-16-20(27-12-6-7-13-27)21-9-8-18(4)28-21;/h8-9,17,19-20H,5-7,10-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: UKVCPPQXIXQAQM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	3.77
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-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317857) is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)o1)N1CCCC1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is UKVCPPQXIXQAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-5-23-22(25-19-10-14-26(15-11-19)17(2)3)24-16-20(27-12-6-7-13-27)21-9-8-18(4)28-21;/h8-9,17,19-20H,5-7,10-16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).