2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C22H42IN7O2 — CID 109390733

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 109390733) has the molecular formula C22H42IN7O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 109390733
• Molecular Formula: C22H42IN7O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: CCOC1CC(N/C(=N/Cc2nnc(C)n2C)NCCN2CCOCC2)C1(CC)CC.I
• InChI: InChI=1S/C22H41N7O2.HI/c1-6-22(7-2)18(15-19(22)31-8-3)25-21(23-9-10-29-11-13-30-14-12-29)24-16-20-27-26-17(4)28(20)5;/h18-19H,6-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: VRJHQFVWPCOJFL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 88.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 109390733) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCOC1CC(N/C(=N/Cc2nnc(C)n2C)NCCN2CCOCC2)C1(CC)CC.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is VRJHQFVWPCOJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O2.HI/c1-6-22(7-2)18(15-19(22)31-8-3)25-21(23-9-10-29-11-13-30-14-12-29)24-16-20-27-26-17(4)28(20)5;/h18-19H,6-16H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109390733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).