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

C16H28N4O2 — CID 111593792

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCCO1
InChIInChI=1S/C16H28N4O2/c1-5-17-15(19-9-12-7-6-8-21-12)20-11-14-18-10-13(22-14)16(2,3)4/h10,12H,5-9,11H2,1-4H3,(H2,17,19,20)
InChIKeyKBHIKJPYHDUNOB-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.21
Rot. Bonds5

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111593792) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111593792
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCCO1
InChIInChI=1S/C16H28N4O2/c1-5-17-15(19-9-12-7-6-8-21-12)20-11-14-18-10-13(22-14)16(2,3)4/h10,12H,5-9,11H2,1-4H3,(H2,17,19,20)
InChIKeyKBHIKJPYHDUNOB-UHFFFAOYSA-N
XLogP2.21
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.21
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(3-methylcyclohexyl)methyl]guanidine
CID 111595037
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111593076
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111595594
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470743
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139959
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111020209
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111595746

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111593792) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1CCCO1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is KBHIKJPYHDUNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-17-15(19-9-12-7-6-8-21-12)20-11-14-18-10-13(22-14)16(2,3)4/h10,12H,5-9,11H2,1-4H3,(H2,17,19,20).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 308.43 g/mol, XLogP of 2.21, 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-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111593792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).