1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C20H28IN5O3 — CID 111008102

About 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111008102) has the molecular formula C20H28IN5O3 and a molecular weight of 513.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111008102
• Molecular Formula: C20H28IN5O3
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C20H27N5O3.HI/c1-2-21-20(22-14-16-7-5-8-17(13-16)25(26)27)23-15-18(19-9-6-12-28-19)24-10-3-4-11-24;/h5-9,12-13,18H,2-4,10-11,14-15H2,1H3,(H2,21,22,23);1H
• InChIKey: DBTLVBCESADPFL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	3.70
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111008102) is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is DBTLVBCESADPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.HI/c1-2-21-20(22-14-16-7-5-8-17(13-16)25(26)27)23-15-18(19-9-6-12-28-19)24-10-3-4-11-24;/h5-9,12-13,18H,2-4,10-11,14-15H2,1H3,(H2,21,22,23);1H.

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

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111008102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).