1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine

C20H32N6 — CID 111298625

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H32N6/c1-6-21-20(22-13-19-25-23-14-26(19)7-2)24-16(5)18-10-8-17(9-11-18)12-15(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,21,22,24)
InChIKeyKUEYBDXYOBEZLL-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.31
Rot. Bonds8

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine (PubChem CID 111298625) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
PubChem CID111298625
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H32N6/c1-6-21-20(22-13-19-25-23-14-26(19)7-2)24-16(5)18-10-8-17(9-11-18)12-15(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,21,22,24)
InChIKeyKUEYBDXYOBEZLL-UHFFFAOYSA-N
XLogP3.31
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110999307
1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111298573
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111247650
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295513
1-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
3-[[ethylamino-[1-[4-(2-methylpropyl)phenyl]ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 111298705
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298505
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518055
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine (CID 111298625) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine is CCN/C(=N\Cc1nncn1CC)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The InChIKey is KUEYBDXYOBEZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-6-21-20(22-13-19-25-23-14-26(19)7-2)24-16(5)18-10-8-17(9-11-18)12-15(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine has a molecular weight of 356.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111298625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).