2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

C22H34IN5O2 — CID 110050869

About 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110050869) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110050869
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\Cc2ccn(C3CCCC3)n2)NCC2CCCCO2)c1
• InChI: InChI=1S/C22H33N5O2.HI/c1-2-7-19(6-1)27-13-11-18(26-27)16-24-22(23-12-10-20-9-5-15-28-20)25-17-21-8-3-4-14-29-21;/h5,9,11,13,15,19,21H,1-4,6-8,10,12,14,16-17H2,(H2,23,24,25);1H
• InChIKey: AVLTWFFCCOJLLQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 76.61 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	527.45
LogP ≤ 5	4.06
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 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110050869) is 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2ccn(C3CCCC3)n2)NCC2CCCCO2)c1.

What is the InChIKey of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is AVLTWFFCCOJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-2-7-19(6-1)27-13-11-18(26-27)16-24-22(23-12-10-20-9-5-15-28-20)25-17-21-8-3-4-14-29-21;/h5,9,11,13,15,19,21H,1-4,6-8,10,12,14,16-17H2,(H2,23,24,25);1H.

What are the key properties of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110050869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).