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

C22H36N6O2 — CID 111871277

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCn1cnnc1C/N=C(\NCCCOCC(C)C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H36N6O2/c1-6-28-16-25-27-21(28)14-24-22(23-12-7-13-29-15-17(2)3)26-19-8-10-20(11-9-19)30-18(4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H2,23,24,26)
InChIKeyUUWYTOKJVVIFFP-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.71
Rot. Bonds12

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

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111871277) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111871277
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCn1cnnc1C/N=C(\NCCCOCC(C)C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H36N6O2/c1-6-28-16-25-27-21(28)14-24-22(23-12-7-13-29-15-17(2)3)26-19-8-10-20(11-9-19)30-18(4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H2,23,24,26)
InChIKeyUUWYTOKJVVIFFP-UHFFFAOYSA-N
XLogP3.71
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869005
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111875516
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111867165
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111871411
1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872086
4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
CID 111871245
1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111870342
1-[3-(cyclopropylmethoxy)propyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111860263
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276957
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111065892
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111871277) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CCn1cnnc1C/N=C(\NCCCOCC(C)C)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is UUWYTOKJVVIFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-6-28-16-25-27-21(28)14-24-22(23-12-7-13-29-15-17(2)3)26-19-8-10-20(11-9-19)30-18(4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H2,23,24,26).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 416.57 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111871277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).