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

C21H27IN6O — CID 111005404

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N/Cc2ccccc2)NCCOc2ccccc2)n1C.I
InChIInChI=1S/C21H26N6O.HI/c1-17-25-26-20(27(17)2)16-24-21(23-15-18-9-5-3-6-10-18)22-13-14-28-19-11-7-4-8-12-19;/h3-12H,13-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyFSNNFVBRQAUQCF-UHFFFAOYSA-N
MW506.39 g/mol
LogP3.06
Rot. Bonds8

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

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005404) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111005404
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N/Cc2ccccc2)NCCOc2ccccc2)n1C.I
InChIInChI=1S/C21H26N6O.HI/c1-17-25-26-20(27(17)2)16-24-21(23-15-18-9-5-3-6-10-18)22-13-14-28-19-11-7-4-8-12-19;/h3-12H,13-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyFSNNFVBRQAUQCF-UHFFFAOYSA-N
XLogP3.06
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418144
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111005412
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769978
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652991
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine
CID 111718458
2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111278024

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005404) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is Cc1nnc(CN/C(=N/Cc2ccccc2)NCCOc2ccccc2)n1C.I.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is FSNNFVBRQAUQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-17-25-26-20(27(17)2)16-24-21(23-15-18-9-5-3-6-10-18)22-13-14-28-19-11-7-4-8-12-19;/h3-12H,13-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.06, 8 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-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).