1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H38IN5O — CID 111717149

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111717149) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111717149
• Molecular Formula: C21H38IN5O
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCOC(CCN/C(=N\C)NCc1ccnc(N2CCCCC2)c1)C(C)C.I
• InChI: InChI=1S/C21H37N5O.HI/c1-5-27-19(17(2)3)10-12-24-21(22-4)25-16-18-9-11-23-20(15-18)26-13-7-6-8-14-26;/h9,11,15,17,19H,5-8,10,12-14,16H2,1-4H3,(H2,22,24,25);1H
• InChIKey: IOJONPYLDZNCSR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.81
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-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111717149) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccnc(N2CCCCC2)c1)C(C)C.I.

What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is IOJONPYLDZNCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-5-27-19(17(2)3)10-12-24-21(22-4)25-16-18-9-11-23-20(15-18)26-13-7-6-8-14-26;/h9,11,15,17,19H,5-8,10,12-14,16H2,1-4H3,(H2,22,24,25);1H.

What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111717149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).