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

C23H36N6O3 — CID 111541466

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)cc1OCC
InChIInChI=1S/C23H36N6O3/c1-5-30-20-10-9-18(14-21(20)31-6-2)11-12-24-23(25-15-19-8-7-13-32-19)26-16-22-28-27-17(3)29(22)4/h9-10,14,19H,5-8,11-13,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyVJUHPEPPESEFBD-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.38
Rot. Bonds11

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

1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111541466) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111541466
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)cc1OCC
InChIInChI=1S/C23H36N6O3/c1-5-30-20-10-9-18(14-21(20)31-6-2)11-12-24-23(25-15-19-8-7-13-32-19)26-16-22-28-27-17(3)29(22)4/h9-10,14,19H,5-8,11-13,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyVJUHPEPPESEFBD-UHFFFAOYSA-N
XLogP2.38
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111841543
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111246455
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
1-cyclopentyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111841472
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111214927
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111657710
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-ylmethoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111658882
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111659216
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 109389372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111541466) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine is CCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is VJUHPEPPESEFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-5-30-20-10-9-18(14-21(20)31-6-2)11-12-24-23(25-15-19-8-7-13-32-19)26-16-22-28-27-17(3)29(22)4/h9-10,14,19H,5-8,11-13,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 444.58 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111541466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).