1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C20H32N6O — CID 111520689

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)N(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C20H32N6O/c1-5-21-20(22-8-6-7-9-26-15-23-24-16-26)25(4)10-11-27-19-13-17(2)12-18(3)14-19/h12-16H,5-11H2,1-4H3,(H,21,22)
InChIKeyVWDUDTJKGMRFKS-UHFFFAOYSA-N
MW372.52 g/mol
LogP2.65
Rot. Bonds10

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111520689) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111520689
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)N(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C20H32N6O/c1-5-21-20(22-8-6-7-9-26-15-23-24-16-26)25(4)10-11-27-19-13-17(2)12-18(3)14-19/h12-16H,5-11H2,1-4H3,(H,21,22)
InChIKeyVWDUDTJKGMRFKS-UHFFFAOYSA-N
XLogP2.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide
CID 111419125
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111419133
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111515525
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111520689) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)N(C)CCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is VWDUDTJKGMRFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-5-21-20(22-8-6-7-9-26-15-23-24-16-26)25(4)10-11-27-19-13-17(2)12-18(3)14-19/h12-16H,5-11H2,1-4H3,(H,21,22).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 372.52 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111520689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).