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

C20H30N6O — CID 111513958

IUPAC3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)N(C)CCOc1ccccc1
InChIInChI=1S/C20H30N6O/c1-5-19-24-23-16-26(19)12-11-21-20(22-15-17(2)3)25(4)13-14-27-18-9-7-6-8-10-18/h6-10,16H,2,5,11-15H2,1,3-4H3,(H,21,22)
InChIKeyJPVDNBWDZLUNBD-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.37
Rot. Bonds10

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

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine (PubChem CID 111513958) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
PubChem CID111513958
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)N(C)CCOc1ccccc1
InChIInChI=1S/C20H30N6O/c1-5-19-24-23-16-26(19)12-11-21-20(22-15-17(2)3)25(4)13-14-27-18-9-7-6-8-10-18/h6-10,16H,2,5,11-15H2,1,3-4H3,(H,21,22)
InChIKeyJPVDNBWDZLUNBD-UHFFFAOYSA-N
XLogP2.37
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513992
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
CID 111517264
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111514289
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136923605
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
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-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518104

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine (CID 111513958) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine is C=C(C)C/N=C(\NCCn1cnnc1CC)N(C)CCOc1ccccc1.
What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine?
The InChIKey is JPVDNBWDZLUNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-5-19-24-23-16-26(19)12-11-21-20(22-15-17(2)3)25(4)13-14-27-18-9-7-6-8-10-18/h6-10,16H,2,5,11-15H2,1,3-4H3,(H,21,22).
What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine?
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).