1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine

C19H30N6O — CID 111494892

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCC(C)C)NCc2nnc(C)n2C)cc1
InChIInChI=1S/C19H30N6O/c1-14(2)10-11-20-19(22-13-18-24-23-15(3)25(18)4)21-12-16-6-8-17(26-5)9-7-16/h6-9,14H,10-13H2,1-5H3,(H2,20,21,22)
InChIKeyHLUQREKRSLHYFU-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.41
Rot. Bonds8

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine (PubChem CID 111494892) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
PubChem CID111494892
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCC(C)C)NCc2nnc(C)n2C)cc1
InChIInChI=1S/C19H30N6O/c1-14(2)10-11-20-19(22-13-18-24-23-15(3)25(18)4)21-12-16-6-8-17(26-5)9-7-16/h6-9,14H,10-13H2,1-5H3,(H2,20,21,22)
InChIKeyHLUQREKRSLHYFU-UHFFFAOYSA-N
XLogP2.41
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.41
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

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-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111768027
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111768873
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111769613
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111770108
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111182721
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111843153
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111538335
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679766

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine (CID 111494892) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine is COc1ccc(C/N=C(\NCCC(C)C)NCc2nnc(C)n2C)cc1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
The InChIKey is HLUQREKRSLHYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-14(2)10-11-20-19(22-13-18-24-23-15(3)25(18)4)21-12-16-6-8-17(26-5)9-7-16/h6-9,14H,10-13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine has a molecular weight of 358.49 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 111494892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).