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

C18H28N6O — CID 111513962

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)N(C)CCOc1ccccc1
InChIInChI=1S/C18H28N6O/c1-3-19-18(20-11-7-8-12-24-15-21-22-16-24)23(2)13-14-25-17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3,(H,19,20)
InChIKeySJUDCYOKRKYCCD-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.03
Rot. Bonds10

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

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111513962) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111513962
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)N(C)CCOc1ccccc1
InChIInChI=1S/C18H28N6O/c1-3-19-18(20-11-7-8-12-24-15-21-22-16-24)23(2)13-14-25-17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3,(H,19,20)
InChIKeySJUDCYOKRKYCCD-UHFFFAOYSA-N
XLogP2.03
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.03
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

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111520689
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111274509
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111513962) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is SJUDCYOKRKYCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-19-18(20-11-7-8-12-24-15-21-22-16-24)23(2)13-14-25-17-9-5-4-6-10-17/h4-6,9-10,15-16H,3,7-8,11-14H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).