1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H28N6O2 — CID 111706667

IUPAC1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCOCc1ccc(OC)cc1
InChIInChI=1S/C18H28N6O2/c1-4-19-18(21-12-17-22-14-23-24(17)2)20-10-5-11-26-13-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyVHOAYURQJVXOMJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.49
Rot. Bonds10

About 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706667) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706667
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCOCc1ccc(OC)cc1
InChIInChI=1S/C18H28N6O2/c1-4-19-18(21-12-17-22-14-23-24(17)2)20-10-5-11-26-13-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyVHOAYURQJVXOMJ-UHFFFAOYSA-N
XLogP1.49
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.49
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-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111708386
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956491
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111706809
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705881
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941439
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706231
2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111707653
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706667) is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCCOCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is VHOAYURQJVXOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-4-19-18(21-12-17-22-14-23-24(17)2)20-10-5-11-26-13-15-6-8-16(25-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 360.46 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).