1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C23H37IN6O — CID 111906038

About 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906038) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111906038
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NCCCn1cccn1.I
• InChI: InChI=1S/C23H36N6O.HI/c1-3-24-23(25-12-4-14-29-15-5-13-27-29)26-18-20-10-16-28(17-11-20)19-21-6-8-22(30-2)9-7-21;/h5-9,13,15,20H,3-4,10-12,14,16-19H2,1-2H3,(H2,24,25,26);1H
• InChIKey: RPECIRMNGMRMCF-UHFFFAOYSA-N
• XLogP: 3.37
• 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	540.49
LogP ≤ 5	3.37
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-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906038) is 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NCCCn1cccn1.I.

What is the InChIKey of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is RPECIRMNGMRMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-3-24-23(25-12-4-14-29-15-5-13-27-29)26-18-20-10-16-28(17-11-20)19-21-6-8-22(30-2)9-7-21;/h5-9,13,15,20H,3-4,10-12,14,16-19H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).