1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C25H36IN5O2 — CID 111577922

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111577922) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111577922
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccccc1OCC1CC1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-18-15-30(16-19(2)32-18)24-11-10-21(12-27-24)13-28-25(26-3)29-14-22-6-4-5-7-23(22)31-17-20-8-9-20;/h4-7,10-12,18-20H,8-9,13-17H2,1-3H3,(H2,26,28,29);1H
• InChIKey: PVLBELCEIQIYFZ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.97
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 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111577922) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccccc1OCC1CC1.I.

What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is PVLBELCEIQIYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-18-15-30(16-19(2)32-18)24-11-10-21(12-27-24)13-28-25(26-3)29-14-22-6-4-5-7-23(22)31-17-20-8-9-20;/h4-7,10-12,18-20H,8-9,13-17H2,1-3H3,(H2,26,28,29);1H.

What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).