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

C24H38IN5O2 — CID 110925665

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

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110925665) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 110925665
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCc1ccc(OC)cc1.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-5-29(6-2)23-14-11-21(18-26-23)19-28-24(25-15-8-16-31-7-3)27-17-20-9-12-22(30-4)13-10-20;/h9-14,18H,5-8,15-17,19H2,1-4H3,(H2,25,27,28);1H
• InChIKey: VGPUFQBGDWWUKL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.22
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 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110925665) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCc1ccc(OC)cc1.I.

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

The InChIKey is VGPUFQBGDWWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-5-29(6-2)23-14-11-21(18-26-23)19-28-24(25-15-8-16-31-7-3)27-17-20-9-12-22(30-4)13-10-20;/h9-14,18H,5-8,15-17,19H2,1-4H3,(H2,25,27,28);1H.

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

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110925665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).