1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C23H39IN6O — CID 111951826

About 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951826) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111951826
• Molecular Formula: C23H39IN6O
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1cccc(OC)c1)N(CC)CC.I
• InChI: InChI=1S/C23H38N6O.HI/c1-8-24-23(25-15-21-17(4)27-28(6)18(21)5)26-16-22(29(9-2)10-3)19-12-11-13-20(14-19)30-7;/h11-14,22H,8-10,15-16H2,1-7H3,(H2,24,25,26);1H
• InChIKey: RUGJOFNGQMKHFU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	3.80
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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951826) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1cccc(OC)c1)N(CC)CC.I.

What is the InChIKey of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is RUGJOFNGQMKHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-8-24-23(25-15-21-17(4)27-28(6)18(21)5)26-16-22(29(9-2)10-3)19-12-11-13-20(14-19)30-7;/h11-14,22H,8-10,15-16H2,1-7H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).