1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

C21H34N6O — CID 111701315

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NCCn1cnnc1CC
InChIInChI=1S/C21H34N6O/c1-6-19-26-25-16-27(19)12-11-23-20(22-7-2)24-14-17-9-8-10-18(13-17)15-28-21(3,4)5/h8-10,13,16H,6-7,11-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyGQSYYSFJDYYMAQ-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.91
Rot. Bonds9

About 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (PubChem CID 111701315) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
PubChem CID111701315
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NCCn1cnnc1CC
InChIInChI=1S/C21H34N6O/c1-6-19-26-25-16-27(19)12-11-23-20(22-7-2)24-14-17-9-8-10-18(13-17)15-28-21(3,4)5/h8-10,13,16H,6-7,11-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyGQSYYSFJDYYMAQ-UHFFFAOYSA-N
XLogP2.91
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.91
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'}

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Related Compounds

2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]guanidine
CID 111699729
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111699542
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973
1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111701452

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (CID 111701315) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The InChIKey is GQSYYSFJDYYMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-6-19-26-25-16-27(19)12-11-23-20(22-7-2)24-14-17-9-8-10-18(13-17)15-28-21(3,4)5/h8-10,13,16H,6-7,11-12,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine has a molecular weight of 386.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111701315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).