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

C23H30N6O — CID 111538335

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
SMILESCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCCc2ccccc2)cc1
InChIInChI=1S/C23H30N6O/c1-18-27-28-22(29(18)2)17-26-23(24-15-13-19-7-5-4-6-8-19)25-16-14-20-9-11-21(30-3)12-10-20/h4-12H,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyNRIANYSMDCCNAD-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.65
Rot. Bonds9

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine (PubChem CID 111538335) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
PubChem CID111538335
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
SMILESCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCCc2ccccc2)cc1
InChIInChI=1S/C23H30N6O/c1-18-27-28-22(29(18)2)17-26-23(24-15-13-19-7-5-4-6-8-19)25-16-14-20-9-11-21(30-3)12-10-20/h4-12H,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyNRIANYSMDCCNAD-UHFFFAOYSA-N
XLogP2.65
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.65
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-[2-(4-methoxyphenyl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492422
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111539147
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111542292
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540683
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111541591
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589762
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111537488
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine (CID 111538335) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine is COc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine?
The InChIKey is NRIANYSMDCCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-18-27-28-22(29(18)2)17-26-23(24-15-13-19-7-5-4-6-8-19)25-16-14-20-9-11-21(30-3)12-10-20/h4-12H,13-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111538335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).