2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine

C22H34N6O2 — CID 111659216

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCc1nnc(C/N=C(/NCCCOC(C)c2ccccc2)NCC2CCCO2)n1C
InChIInChI=1S/C22H34N6O2/c1-17(19-9-5-4-6-10-19)29-14-8-12-23-22(24-15-20-11-7-13-30-20)25-16-21-27-26-18(2)28(21)3/h4-6,9-10,17,20H,7-8,11-16H2,1-3H3,(H2,23,24,25)
InChIKeyLUGTWKDCCOIJRH-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.51
Rot. Bonds10

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111659216) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111659216
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCc1nnc(C/N=C(/NCCCOC(C)c2ccccc2)NCC2CCCO2)n1C
InChIInChI=1S/C22H34N6O2/c1-17(19-9-5-4-6-10-19)29-14-8-12-23-22(24-15-20-11-7-13-30-20)25-16-21-27-26-18(2)28(21)3/h4-6,9-10,17,20H,7-8,11-16H2,1-3H3,(H2,23,24,25)
InChIKeyLUGTWKDCCOIJRH-UHFFFAOYSA-N
XLogP2.51
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403168
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-ylmethoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111658882
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111139820
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 109389372
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(1-phenylethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111871655
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111655211
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111777925

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111659216) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine is Cc1nnc(C/N=C(/NCCCOC(C)c2ccccc2)NCC2CCCO2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is LUGTWKDCCOIJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-17(19-9-5-4-6-10-19)29-14-8-12-23-22(24-15-20-11-7-13-30-20)25-16-21-27-26-18(2)28(21)3/h4-6,9-10,17,20H,7-8,11-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111659216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).