1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide

C21H31IN4O3 — CID 110926170

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 110926170) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 110926170
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1cccc(OC)n1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-4-28-14-6-13-22-21(23-15-17-9-11-19(26-2)12-10-17)24-16-18-7-5-8-20(25-18)27-3;/h5,7-12H,4,6,13-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: FYNZMZUEUNAUOB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide (CID 110926170) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1cccc(OC)n1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is FYNZMZUEUNAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-4-28-14-6-13-22-21(23-15-17-9-11-19(26-2)12-10-17)24-16-18-7-5-8-20(25-18)27-3;/h5,7-12H,4,6,13-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110926170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).