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

C17H25N5O — CID 111595518

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C17H25N5O/c1-5-18-16(21-10-13-8-6-7-9-19-13)22-12-15-20-11-14(23-15)17(2,3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,18,21,22)
InChIKeyQKJFOCVRXBKHCO-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.62
Rot. Bonds5

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 111595518) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID111595518
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C17H25N5O/c1-5-18-16(21-10-13-8-6-7-9-19-13)22-12-15-20-11-14(23-15)17(2,3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,18,21,22)
InChIKeyQKJFOCVRXBKHCO-UHFFFAOYSA-N
XLogP2.62
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.62
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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111594878
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111593429
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111592475
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111594547
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111595290
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 111595518) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is QKJFOCVRXBKHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-5-18-16(21-10-13-8-6-7-9-19-13)22-12-15-20-11-14(23-15)17(2,3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,18,21,22).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 315.42 g/mol, XLogP of 2.62, 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-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111595518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).