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

C23H37IN6O — CID 109390349

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)C1(CC)CC.I
InChIInChI=1S/C23H36N6O.HI/c1-6-23(7-2)19(14-20(23)30-8-3)26-22(24-15-18-12-10-9-11-13-18)25-16-21-28-27-17(4)29(21)5;/h9-13,19-20H,6-8,14-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyIWMYRCFCTCOWNU-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.96
Rot. Bonds9

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

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide (PubChem CID 109390349) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide
PubChem CID109390349
Molecular FormulaC23H37IN6O
Molecular Weight540.49 g/mol
Exact Mass540.21
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)C1(CC)CC.I
InChIInChI=1S/C23H36N6O.HI/c1-6-23(7-2)19(14-20(23)30-8-3)26-22(24-15-18-12-10-9-11-13-18)25-16-21-28-27-17(4)29(21)5;/h9-13,19-20H,6-8,14-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyIWMYRCFCTCOWNU-UHFFFAOYSA-N
XLogP3.96
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine
CID 109390476
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
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109390559
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957712
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109390897
2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine
CID 111718458
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109390649

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide (CID 109390349) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide is CCOC1CC(N/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)C1(CC)CC.I.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide?
The InChIKey is IWMYRCFCTCOWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-6-23(7-2)19(14-20(23)30-8-3)26-22(24-15-18-12-10-9-11-13-18)25-16-21-28-27-17(4)29(21)5;/h9-13,19-20H,6-8,14-16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide is sourced from PubChem (CID 109390349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).