2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine

C19H34N6O — CID 109390476

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC1CC(OCC)C1(CC)CC
InChIInChI=1S/C19H34N6O/c1-7-11-20-18(21-13-17-24-23-14(5)25(17)6)22-15-12-16(26-10-4)19(15,8-2)9-3/h7,15-16H,1,8-13H2,2-6H3,(H2,20,21,22)
InChIKeyCLCWFDCRHAVVQC-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.33
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine (PubChem CID 109390476) has the molecular formula C19H34N6O and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine
PubChem CID109390476
Molecular FormulaC19H34N6O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC1CC(OCC)C1(CC)CC
InChIInChI=1S/C19H34N6O/c1-7-11-20-18(21-13-17-24-23-14(5)25(17)6)22-15-12-16(26-10-4)19(15,8-2)9-3/h7,15-16H,1,8-13H2,2-6H3,(H2,20,21,22)
InChIKeyCLCWFDCRHAVVQC-UHFFFAOYSA-N
XLogP2.33
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109390733
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide
CID 109390349
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018155
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109390649
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111576338
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
CID 111400661
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine (CID 109390476) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NC1CC(OCC)C1(CC)CC.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine?
The InChIKey is CLCWFDCRHAVVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O/c1-7-11-20-18(21-13-17-24-23-14(5)25(17)6)22-15-12-16(26-10-4)19(15,8-2)9-3/h7,15-16H,1,8-13H2,2-6H3,(H2,20,21,22).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine has a molecular weight of 362.52 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 109390476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).