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

C19H28N6 — CID 111517005

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N\Cc1ccccc1C)NCCn1cnnc1CC
InChIInChI=1S/C19H28N6/c1-5-18-24-23-14-25(18)11-10-20-19(21-12-15(2)3)22-13-17-9-7-6-8-16(17)4/h6-9,14H,2,5,10-13H2,1,3-4H3,(H2,20,21,22)
InChIKeyHFPNOPWULLEYOR-UHFFFAOYSA-N
MW340.48 g/mol
LogP2.46
Rot. Bonds8

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine (PubChem CID 111517005) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
PubChem CID111517005
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N\Cc1ccccc1C)NCCn1cnnc1CC
InChIInChI=1S/C19H28N6/c1-5-18-24-23-14-25(18)11-10-20-19(21-12-15(2)3)22-13-17-9-7-6-8-16(17)4/h6-9,14H,2,5,10-13H2,1,3-4H3,(H2,20,21,22)
InChIKeyHFPNOPWULLEYOR-UHFFFAOYSA-N
XLogP2.46
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111512652
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
2-[(4-chlorophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111510487
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
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111698799
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518104
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111511984
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513761
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 136923477

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine (CID 111517005) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)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-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(=N\Cc1ccccc1C)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
The InChIKey is HFPNOPWULLEYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-5-18-24-23-14-25(18)11-10-20-19(21-12-15(2)3)22-13-17-9-7-6-8-16(17)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-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine has a molecular weight of 340.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111517005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).