2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine

C19H27FN6O — CID 136923687

IUPAC2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H27FN6O/c1-5-9-21-19(22-10-11-26-14-23-24-18(26)6-2)25(3)13-15-7-8-17(27-4)16(20)12-15/h5,7-8,12,14H,1,6,9-11,13H2,2-4H3,(H,21,22)
InChIKeyWIQCWWSJCSIAPX-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.25
Rot. Bonds9

About 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine

2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine (PubChem CID 136923687) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
PubChem CID136923687
Molecular FormulaC19H27FN6O
Molecular Weight374.46 g/mol
Exact Mass374.22
IUPAC Name2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H27FN6O/c1-5-9-21-19(22-10-11-26-14-23-24-18(26)6-2)25(3)13-15-7-8-17(27-4)16(20)12-15/h5,7-8,12,14H,1,6,9-11,13H2,2-4H3,(H,21,22)
InChIKeyWIQCWWSJCSIAPX-UHFFFAOYSA-N
XLogP2.25
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.25
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

1-benzyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-3-prop-2-enylguanidine
CID 136924475
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923689
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110021149
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
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
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
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923706
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111514677
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111519458

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine (CID 136923687) is 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\CCn1cnnc1CC)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
The InChIKey is WIQCWWSJCSIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O/c1-5-9-21-19(22-10-11-26-14-23-24-18(26)6-2)25(3)13-15-7-8-17(27-4)16(20)12-15/h5,7-8,12,14H,1,6,9-11,13H2,2-4H3,(H,21,22).
What are the key properties of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine has a molecular weight of 374.46 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 136923687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).