1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C25H32IN5O3 — CID 111006996

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111006996) has the molecular formula C25H32IN5O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111006996
• Molecular Formula: C25H32IN5O3
• Molecular Weight: 577.47 g/mol
• Exact Mass: 577.15
• IUPAC Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2ccc(OC)cc2)nc1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C25H31N5O3.HI/c1-26-25(29-18-22(23-6-5-15-32-23)30-13-3-4-14-30)28-17-19-7-12-24(27-16-19)33-21-10-8-20(31-2)9-11-21;/h5-12,15-16,22H,3-4,13-14,17-18H2,1-2H3,(H2,26,28,29);1H
• InChIKey: XZUVDKZZMHEGRH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 84.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111006996) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2ccc(OC)cc2)nc1)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is XZUVDKZZMHEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.HI/c1-26-25(29-18-22(23-6-5-15-32-23)30-13-3-4-14-30)28-17-19-7-12-24(27-16-19)33-21-10-8-20(31-2)9-11-21;/h5-12,15-16,22H,3-4,13-14,17-18H2,1-2H3,(H2,26,28,29);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 577.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111006996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).