2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

C17H31N5O2 — CID 109431515

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCN1CCOC
InChIInChI=1S/C17H31N5O2/c1-5-18-17(20-12-16-21-13(2)14(3)24-16)19-11-15-7-6-8-22(15)9-10-23-4/h15H,5-12H2,1-4H3,(H2,18,19,20)
InChIKeyLJFXURHBZXSITB-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.46
Rot. Bonds8

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 109431515) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID109431515
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCN1CCOC
InChIInChI=1S/C17H31N5O2/c1-5-18-17(20-12-16-21-13(2)14(3)24-16)19-11-15-7-6-8-22(15)9-10-23-4/h15H,5-12H2,1-4H3,(H2,18,19,20)
InChIKeyLJFXURHBZXSITB-UHFFFAOYSA-N
XLogP1.46
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.46
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

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591296
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430959
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109430958
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111854400
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111711409
1-[2-(azepan-1-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430029
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(3-methylcyclohexyl)methyl]guanidine
CID 109430605
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine
CID 109430897

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (CID 109431515) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCN1CCOC.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is LJFXURHBZXSITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-5-18-17(20-12-16-21-13(2)14(3)24-16)19-11-15-7-6-8-22(15)9-10-23-4/h15H,5-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 109431515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).