1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide

C24H34FIN4O2 — CID 111623421

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111623421) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111623421
• Molecular Formula: C24H34FIN4O2
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C24H33FN4O2.HI/c1-24(2,3)22-18(7-6-12-30-22)15-29-23(26-4)28-14-17-9-10-21(20(25)13-17)31-19-8-5-11-27-16-19;/h5,8-11,13,16,18,22H,6-7,12,14-15H2,1-4H3,(H2,26,28,29);1H
• InChIKey: RNTBMANMNSIIAE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	5.14
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-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111623421) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is RNTBMANMNSIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-24(2,3)22-18(7-6-12-30-22)15-29-23(26-4)28-14-17-9-10-21(20(25)13-17)31-19-8-5-11-27-16-19;/h5,8-11,13,16,18,22H,6-7,12,14-15H2,1-4H3,(H2,26,28,29);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111623421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).