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

C21H34N6O — CID 111718458

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine
SMILESCCOC(CCN/C(=N\Cc1ccccc1)NCc1nnc(C)n1C)C(C)C
InChIInChI=1S/C21H34N6O/c1-6-28-19(16(2)3)12-13-22-21(23-14-18-10-8-7-9-11-18)24-15-20-26-25-17(4)27(20)5/h7-11,16,19H,6,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyUFMGTJGSQFKMJN-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.81
Rot. Bonds10

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

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine (PubChem CID 111718458) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine
PubChem CID111718458
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine
SMILESCCOC(CCN/C(=N\Cc1ccccc1)NCc1nnc(C)n1C)C(C)C
InChIInChI=1S/C21H34N6O/c1-6-28-19(16(2)3)12-13-22-21(23-14-18-10-8-7-9-11-18)24-15-20-26-25-17(4)27(20)5/h7-11,16,19H,6,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyUFMGTJGSQFKMJN-UHFFFAOYSA-N
XLogP2.81
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.81
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'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111717713
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-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589762
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 111494892
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111717712
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-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899019
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-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014

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-4-methylpentyl)guanidine?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine (CID 111718458) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine is CCOC(CCN/C(=N\Cc1ccccc1)NCc1nnc(C)n1C)C(C)C.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine?
The InChIKey is UFMGTJGSQFKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-6-28-19(16(2)3)12-13-22-21(23-14-18-10-8-7-9-11-18)24-15-20-26-25-17(4)27(20)5/h7-11,16,19H,6,12-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-4-methylpentyl)guanidine has a molecular weight of 386.54 g/mol, XLogP of 2.81, 10 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-4-methylpentyl)guanidine is sourced from PubChem (CID 111718458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).