1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C22H34N6O — CID 111621134

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C22H34N6O/c1-5-23-21(25-15-19-26-20(29-27-19)22(2,3)4)24-14-17-8-10-18(11-9-17)16-28-12-6-7-13-28/h8-11H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyFRQAHUMCHPGNEJ-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.22
Rot. Bonds7

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111621134) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111621134
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C22H34N6O/c1-5-23-21(25-15-19-26-20(29-27-19)22(2,3)4)24-14-17-8-10-18(11-9-17)16-28-12-6-7-13-28/h8-11H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyFRQAHUMCHPGNEJ-UHFFFAOYSA-N
XLogP3.22
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.22
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'}

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Related Compounds

1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111601991
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111621119
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111621135
1-ethyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787452
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432037
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394225
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411207
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111621142
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111138481
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776837

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111621134) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is FRQAHUMCHPGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-5-23-21(25-15-19-26-20(29-27-19)22(2,3)4)24-14-17-8-10-18(11-9-17)16-28-12-6-7-13-28/h8-11H,5-7,12-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111621134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).