1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

C17H31N5O — CID 111594955

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCc2ncc(C(C)(C)C)o2)C1
InChIInChI=1S/C17H31N5O/c1-6-22-8-7-13(12-22)9-20-16(18-5)21-11-15-19-10-14(23-15)17(2,3)4/h10,13H,6-9,11-12H2,1-5H3,(H2,18,20,21)
InChIKeyLVXFYFXMNKNRPT-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.98
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (PubChem CID 111594955) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
PubChem CID111594955
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCc2ncc(C(C)(C)C)o2)C1
InChIInChI=1S/C17H31N5O/c1-6-22-8-7-13(12-22)9-20-16(18-5)21-11-15-19-10-14(23-15)17(2,3)4/h10,13H,6-9,11-12H2,1-5H3,(H2,18,20,21)
InChIKeyLVXFYFXMNKNRPT-UHFFFAOYSA-N
XLogP1.98
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (CID 111594955) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is CCN1CCC(CN/C(=N\C)NCc2ncc(C(C)(C)C)o2)C1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The InChIKey is LVXFYFXMNKNRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-6-22-8-7-13(12-22)9-20-16(18-5)21-11-15-19-10-14(23-15)17(2,3)4/h10,13H,6-9,11-12H2,1-5H3,(H2,18,20,21).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine has a molecular weight of 321.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111594955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).