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

C20H30N6O2 — CID 109383696

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCOc1ccc(C/N=C(/NCc2nnc(C)n2C)N(C)CC2CCOC2)cc1
InChIInChI=1S/C20H30N6O2/c1-15-23-24-19(26(15)3)12-22-20(25(2)13-17-9-10-28-14-17)21-11-16-5-7-18(27-4)8-6-16/h5-8,17H,9-14H2,1-4H3,(H,21,22)
InChIKeyUZCXHYHEVKQGBU-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.75
Rot. Bonds7

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383696) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383696
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCOc1ccc(C/N=C(/NCc2nnc(C)n2C)N(C)CC2CCOC2)cc1
InChIInChI=1S/C20H30N6O2/c1-15-23-24-19(26(15)3)12-22-20(25(2)13-17-9-10-28-14-17)21-11-16-5-7-18(27-4)8-6-16/h5-8,17H,9-14H2,1-4H3,(H,21,22)
InChIKeyUZCXHYHEVKQGBU-UHFFFAOYSA-N
XLogP1.75
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383696) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is COc1ccc(C/N=C(/NCc2nnc(C)n2C)N(C)CC2CCOC2)cc1.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is UZCXHYHEVKQGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-15-23-24-19(26(15)3)12-22-20(25(2)13-17-9-10-28-14-17)21-11-16-5-7-18(27-4)8-6-16/h5-8,17H,9-14H2,1-4H3,(H,21,22).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 386.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).