2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

C23H30N6O — CID 111589762

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCOc1cc(CCN/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)ccc1C
InChIInChI=1S/C23H30N6O/c1-17-10-11-19(14-21(17)30-4)12-13-24-23(25-15-20-8-6-5-7-9-20)26-16-22-28-27-18(2)29(22)3/h5-11,14H,12-13,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyDUFFSVIBGQLRLP-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.92
Rot. Bonds8

About 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (PubChem CID 111589762) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
PubChem CID111589762
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCOc1cc(CCN/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)ccc1C
InChIInChI=1S/C23H30N6O/c1-17-10-11-19(14-21(17)30-4)12-13-24-23(25-15-20-8-6-5-7-9-20)26-16-22-28-27-18(2)29(22)3/h5-11,14H,12-13,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyDUFFSVIBGQLRLP-UHFFFAOYSA-N
XLogP2.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.92
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-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589557
2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111563625
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111538335
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215174
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-(3-methoxyphenoxy)propyl]guanidine
CID 111679766
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-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 111494892
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (CID 111589762) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is COc1cc(CCN/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)ccc1C.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The InChIKey is DUFFSVIBGQLRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-17-10-11-19(14-21(17)30-4)12-13-24-23(25-15-20-8-6-5-7-9-20)26-16-22-28-27-18(2)29(22)3/h5-11,14H,12-13,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.92, 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-(3-methoxy-4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111589762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).