1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine

C14H29N7O — CID 111701625

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N/C)NCCN(C)CCOC
InChIInChI=1S/C14H29N7O/c1-5-13-19-18-12-21(13)9-7-17-14(15-2)16-6-8-20(3)10-11-22-4/h12H,5-11H2,1-4H3,(H2,15,16,17)
InChIKeyHEDRXQBCSPWDPL-UHFFFAOYSA-N
MW311.43 g/mol
LogP-0.42
Rot. Bonds10

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111701625) has the molecular formula C14H29N7O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111701625
Molecular FormulaC14H29N7O
Molecular Weight311.43 g/mol
Exact Mass311.24
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N/C)NCCN(C)CCOC
InChIInChI=1S/C14H29N7O/c1-5-13-19-18-12-21(13)9-7-17-14(15-2)16-6-8-20(3)10-11-22-4/h12H,5-11H2,1-4H3,(H2,15,16,17)
InChIKeyHEDRXQBCSPWDPL-UHFFFAOYSA-N
XLogP-0.42
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
1-(4-ethoxybutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700319
ethyl 4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111699797
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701067
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111700595
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
CID 111494748
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111700594
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111699183
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111700218
1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111518922

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine (CID 111701625) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N/C)NCCN(C)CCOC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is HEDRXQBCSPWDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N7O/c1-5-13-19-18-12-21(13)9-7-17-14(15-2)16-6-8-20(3)10-11-22-4/h12H,5-11H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 311.43 g/mol, XLogP of -0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111701625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).