1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine

C13H18N6O — CID 168604810

IUPAC1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine
SMILESCC1(C)COC(c2ccc(/N=C(\N)N=C(N)N)cc2)=N1
InChIInChI=1S/C13H18N6O/c1-13(2)7-20-10(19-13)8-3-5-9(6-4-8)17-12(16)18-11(14)15/h3-6H,7H2,1-2H3,(H6,14,15,16,17,18)
InChIKeyLLTUMDCBYHSXDU-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.46
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine (PubChem CID 168604810) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine
PubChem CID168604810
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine
SMILESCC1(C)COC(c2ccc(/N=C(\N)N=C(N)N)cc2)=N1
InChIInChI=1S/C13H18N6O/c1-13(2)7-20-10(19-13)8-3-5-9(6-4-8)17-12(16)18-11(14)15/h3-6H,7H2,1-2H3,(H6,14,15,16,17,18)
InChIKeyLLTUMDCBYHSXDU-UHFFFAOYSA-N
XLogP0.46
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.46
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine (CID 168604810) is 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine is CC1(C)COC(c2ccc(/N=C(\N)N=C(N)N)cc2)=N1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine?
The InChIKey is LLTUMDCBYHSXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-13(2)7-20-10(19-13)8-3-5-9(6-4-8)17-12(16)18-11(14)15/h3-6H,7H2,1-2H3,(H6,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine has a molecular weight of 274.33 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]guanidine is sourced from PubChem (CID 168604810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).