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

C13H24N4O — CID 111806684

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCc1noc(C)c1CCN/C(N)=N/CCC(C)C
InChIInChI=1S/C13H24N4O/c1-9(2)5-7-15-13(14)16-8-6-12-10(3)17-18-11(12)4/h9H,5-8H2,1-4H3,(H3,14,15,16)
InChIKeyFHERZURDHIJZJX-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.78
Rot. Bonds6

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

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine (PubChem CID 111806684) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
PubChem CID111806684
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCc1noc(C)c1CCN/C(N)=N/CCC(C)C
InChIInChI=1S/C13H24N4O/c1-9(2)5-7-15-13(14)16-8-6-12-10(3)17-18-11(12)4/h9H,5-8H2,1-4H3,(H3,14,15,16)
InChIKeyFHERZURDHIJZJX-UHFFFAOYSA-N
XLogP1.78
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806660
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111762902
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111975400
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
(2S)-2-amino-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbutanamide
CID 119320910
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 109377909
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-propylguanidine
CID 111763431
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
ethyl N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]carbamate
CID 110646305
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]cyclopentanecarboxamide
CID 110646241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine (CID 111806684) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine is Cc1noc(C)c1CCN/C(N)=N/CCC(C)C.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
The InChIKey is FHERZURDHIJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(2)5-7-15-13(14)16-8-6-12-10(3)17-18-11(12)4/h9H,5-8H2,1-4H3,(H3,14,15,16).
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine has a molecular weight of 252.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111806684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).