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

C15H28N4O2 — CID 109429763

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(CC)CO
InChIInChI=1S/C15H28N4O2/c1-6-15(5,10-20)9-18-14(16-7-2)17-8-13-19-11(3)12(4)21-13/h20H,6-10H2,1-5H3,(H2,16,17,18)
InChIKeyHADOTENDLBOIDC-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.76
Rot. Bonds7

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine (PubChem CID 109429763) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine
PubChem CID109429763
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(CC)CO
InChIInChI=1S/C15H28N4O2/c1-6-15(5,10-20)9-18-14(16-7-2)17-8-13-19-11(3)12(4)21-13/h20H,6-10H2,1-5H3,(H2,16,17,18)
InChIKeyHADOTENDLBOIDC-UHFFFAOYSA-N
XLogP1.76
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide
CID 109430892
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607315
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109429881
1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432436
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 109430052
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
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-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 109428631
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111569294

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine (CID 109429763) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(CC)CO.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine?
The InChIKey is HADOTENDLBOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-6-15(5,10-20)9-18-14(16-7-2)17-8-13-19-11(3)12(4)21-13/h20H,6-10H2,1-5H3,(H2,16,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine has a molecular weight of 296.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-[2-(hydroxymethyl)-2-methylbutyl]guanidine is sourced from PubChem (CID 109429763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).