2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C17H31N5O — CID 111595704

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCN(C)C1
InChIInChI=1S/C17H31N5O/c1-6-18-16(20-9-13-7-8-22(5)12-13)21-11-15-19-10-14(23-15)17(2,3)4/h10,13H,6-9,11-12H2,1-5H3,(H2,18,20,21)
InChIKeyPWOBUUJPOCCDFK-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.98
Rot. Bonds5

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111595704) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111595704
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCN(C)C1
InChIInChI=1S/C17H31N5O/c1-6-18-16(20-9-13-7-8-22(5)12-13)21-11-15-19-10-14(23-15)17(2,3)4/h10,13H,6-9,11-12H2,1-5H3,(H2,18,20,21)
InChIKeyPWOBUUJPOCCDFK-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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Related Compounds

N-{[5-(propan-2-yl)-1,3-oxazol-2-yl]methyl}-N-(pyrrolidin-3-yl)acetamide
CID 71873201
1-[1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]-3-ethylimidazolidin-2-one
CID 53596257
1-[(4S)-1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
CID 75376267
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376548
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376549
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379075
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379076
2-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111592506
2-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111592507
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111593599
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111593600
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111594004

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111595704) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCN(C)C1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is PWOBUUJPOCCDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-6-18-16(20-9-13-7-8-22(5)12-13)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 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine 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 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111595704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).