1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H28N6O3 — CID 111797195

IUPAC1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C22H28N6O3/c1-5-23-22(24-12-15-7-6-8-17(9-15)21-26-14-27-28-21)25-13-16-10-18(29-2)20(31-4)19(11-16)30-3/h6-11,14H,5,12-13H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyGVRKGQQGZANTMD-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.75
Rot. Bonds9

About 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111797195) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111797195
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C22H28N6O3/c1-5-23-22(24-12-15-7-6-8-17(9-15)21-26-14-27-28-21)25-13-16-10-18(29-2)20(31-4)19(11-16)30-3/h6-11,14H,5,12-13H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyGVRKGQQGZANTMD-UHFFFAOYSA-N
XLogP2.75
TPSA105.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)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-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793901
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111794531
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377235
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111981277
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111797195) is 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GVRKGQQGZANTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-23-22(24-12-15-7-6-8-17(9-15)21-26-14-27-28-21)25-13-16-10-18(29-2)20(31-4)19(11-16)30-3/h6-11,14H,5,12-13H2,1-4H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 424.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111797195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).