2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C21H31N7O2 — CID 111913746

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H31N7O2/c1-4-30-12-8-11-22-21(23-14-19-26-25-16(2)27(19)3)24-17-13-20(29)28(15-17)18-9-6-5-7-10-18/h5-7,9-10,17H,4,8,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyRBXLAOFRAJSSKZ-UHFFFAOYSA-N
MW413.53 g/mol
LogP1.39
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111913746) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111913746
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H31N7O2/c1-4-30-12-8-11-22-21(23-14-19-26-25-16(2)27(19)3)24-17-13-20(29)28(15-17)18-9-6-5-7-10-18/h5-7,9-10,17H,4,8,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyRBXLAOFRAJSSKZ-UHFFFAOYSA-N
XLogP1.39
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.39
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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913091
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-(3-ethoxypropyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513345
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328209
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403168
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361911
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 111913746) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is CCOCCCN/C(=N\Cc1nnc(C)n1C)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is RBXLAOFRAJSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-4-30-12-8-11-22-21(23-14-19-26-25-16(2)27(19)3)24-17-13-20(29)28(15-17)18-9-6-5-7-10-18/h5-7,9-10,17H,4,8,11-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 413.53 g/mol, XLogP of 1.39, 9 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-(3-ethoxypropyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111913746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).