1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide

C23H43IN6O — CID 109467601

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 109467601) has the molecular formula C23H43IN6O and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
• PubChem CID: 109467601
• Molecular Formula: C23H43IN6O
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NCC1(CN2CCOCC2)CCCCC1.I
• InChI: InChI=1S/C23H42N6O.HI/c1-5-20-19(21(6-2)28(4)27-20)16-25-22(24-3)26-17-23(10-8-7-9-11-23)18-29-12-14-30-15-13-29;/h5-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: PJSSYYIQUPLHAP-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	3.11
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 109467601) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NCC1(CN2CCOCC2)CCCCC1.I.

What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?

The InChIKey is PJSSYYIQUPLHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6O.HI/c1-5-20-19(21(6-2)28(4)27-20)16-25-22(24-3)26-17-23(10-8-7-9-11-23)18-29-12-14-30-15-13-29;/h5-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 546.54 g/mol, XLogP of 3.11, 8 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]-2-methyl-3-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109467601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).