1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C23H35N7O — CID 111983417

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(/NCc1nnc(C)n1C)NCC1CCCN1CC
InChIInChI=1S/C23H35N7O/c1-5-14-31-21-12-8-7-10-19(21)15-24-23(25-16-20-11-9-13-30(20)6-2)26-17-22-28-27-18(3)29(22)4/h5,7-8,10,12,20H,1,6,9,11,13-17H2,2-4H3,(H2,24,25,26)
InChIKeyOMBJQPMNWAGURQ-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.41
Rot. Bonds10

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111983417) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111983417
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(/NCc1nnc(C)n1C)NCC1CCCN1CC
InChIInChI=1S/C23H35N7O/c1-5-14-31-21-12-8-7-10-19(21)15-24-23(25-16-20-11-9-13-30(20)6-2)26-17-22-28-27-18(3)29(22)4/h5,7-8,10,12,20H,1,6,9,11,13-17H2,2-4H3,(H2,24,25,26)
InChIKeyOMBJQPMNWAGURQ-UHFFFAOYSA-N
XLogP2.41
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841364
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111841581
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494181
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111555924
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111841026
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841372
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983424
2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111841588
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111843288
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111583890
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111983417) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(/NCc1nnc(C)n1C)NCC1CCCN1CC.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is OMBJQPMNWAGURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-5-14-31-21-12-8-7-10-19(21)15-24-23(25-16-20-11-9-13-30(20)6-2)26-17-22-28-27-18(3)29(22)4/h5,7-8,10,12,20H,1,6,9,11,13-17H2,2-4H3,(H2,24,25,26).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 425.58 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111983417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).