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

C19H30N6O2 — CID 111245935

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C19H30N6O2/c1-5-20-19(22-13-18-24-23-14-25(18)4)21-11-10-15-8-9-16(26-6-2)17(12-15)27-7-3/h8-9,12,14H,5-7,10-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyCJDSJESMDRORTL-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.91
Rot. Bonds10

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111245935) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111245935
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C19H30N6O2/c1-5-20-19(22-13-18-24-23-14-25(18)4)21-11-10-15-8-9-16(26-6-2)17(12-15)27-7-3/h8-9,12,14H,5-7,10-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyCJDSJESMDRORTL-UHFFFAOYSA-N
XLogP1.91
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111245934
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111246167
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295505
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111245980
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111245969
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111246455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111245935) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1C)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is CJDSJESMDRORTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-20-19(22-13-18-24-23-14-25(18)4)21-11-10-15-8-9-16(26-6-2)17(12-15)27-7-3/h8-9,12,14H,5-7,10-11,13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 374.49 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).