1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

C20H39IN6O — CID 109405582

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (PubChem CID 109405582) has the molecular formula C20H39IN6O and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 109405582
• Molecular Formula: C20H39IN6O
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(CCCOC)CC1.I
• InChI: InChI=1S/C20H38N6O.HI/c1-6-18-17(19(7-2)25(4)24-18)15-22-20(21-3)23-16-9-12-26(13-10-16)11-8-14-27-5;/h16H,6-15H2,1-5H3,(H2,21,22,23);1H
• InChIKey: NKLUAQNNIBMQBI-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	2.33
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (CID 109405582) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(CCCOC)CC1.I.

What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

The InChIKey is NKLUAQNNIBMQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O.HI/c1-6-18-17(19(7-2)25(4)24-18)15-22-20(21-3)23-16-9-12-26(13-10-16)11-8-14-27-5;/h16H,6-15H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide has a molecular weight of 506.48 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109405582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).