1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine

C19H28N6O — CID 111512652

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N\Cc1ccccc1OC)NCCn1cnnc1CC
InChIInChI=1S/C19H28N6O/c1-5-18-24-23-14-25(18)11-10-20-19(21-12-15(2)3)22-13-16-8-6-7-9-17(16)26-4/h6-9,14H,2,5,10-13H2,1,3-4H3,(H2,20,21,22)
InChIKeyXYYMRDKICKTNOO-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.16
Rot. Bonds9

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine (PubChem CID 111512652) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
PubChem CID111512652
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N\Cc1ccccc1OC)NCCn1cnnc1CC
InChIInChI=1S/C19H28N6O/c1-5-18-24-23-14-25(18)11-10-20-19(21-12-15(2)3)22-13-16-8-6-7-9-17(16)26-4/h6-9,14H,2,5,10-13H2,1,3-4H3,(H2,20,21,22)
InChIKeyXYYMRDKICKTNOO-UHFFFAOYSA-N
XLogP2.16
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)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-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111517005
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111512662
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518169
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111512650
2-[(4-chlorophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111510487
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516348
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109404521
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510577
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111518916
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111698799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine (CID 111512652) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(=N\Cc1ccccc1OC)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
The InChIKey is XYYMRDKICKTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-5-18-24-23-14-25(18)11-10-20-19(21-12-15(2)3)22-13-16-8-6-7-9-17(16)26-4/h6-9,14H,2,5,10-13H2,1,3-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine has a molecular weight of 356.47 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111512652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).