1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C24H35IN4O3 — CID 111564535

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111564535) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111564535
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OC)c1OC1CCCC1)NCc1ncc(C)c(OC)c1C.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-16-13-26-20(17(2)22(16)30-5)15-28-24(25-3)27-14-18-9-8-12-21(29-4)23(18)31-19-10-6-7-11-19;/h8-9,12-13,19H,6-7,10-11,14-15H2,1-5H3,(H2,25,27,28);1H
• InChIKey: QSXBXEGVPYOLRM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	4.52
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-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111564535) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1OC1CCCC1)NCc1ncc(C)c(OC)c1C.I.

What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is QSXBXEGVPYOLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-16-13-26-20(17(2)22(16)30-5)15-28-24(25-3)27-14-18-9-8-12-21(29-4)23(18)31-19-10-6-7-11-19;/h8-9,12-13,19H,6-7,10-11,14-15H2,1-5H3,(H2,25,27,28);1H.

What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111564535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).