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

C18H28N6O — CID 111708269

IUPAC1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCc1ncnn1C
InChIInChI=1S/C18H28N6O/c1-5-19-18(21-11-17-22-13-23-24(17)4)20-10-15-6-8-16(9-7-15)25-12-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyNASOQCSWDFKQQQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.11
Rot. Bonds8

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

1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708269) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708269
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCc1ncnn1C
InChIInChI=1S/C18H28N6O/c1-5-19-18(21-11-17-22-13-23-24(17)4)20-10-15-6-8-16(9-7-15)25-12-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyNASOQCSWDFKQQQ-UHFFFAOYSA-N
XLogP2.11
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.11
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-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706656
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111990081
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705734
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 109428653
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111706809
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111705879
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707065
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111990832
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708269) is 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCc1ncnn1C.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is NASOQCSWDFKQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-5-19-18(21-11-17-22-13-23-24(17)4)20-10-15-6-8-16(9-7-15)25-12-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).