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

C14H22N6O — CID 111593123

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H22N6O/c1-14(2,3)11-8-16-12(21-11)9-18-13(15-4)17-7-10-5-6-19-20-10/h5-6,8H,7,9H2,1-4H3,(H,19,20)(H2,15,17,18)
InChIKeyHAHYWTOENUCFNM-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.56
Rot. Bonds4

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111593123) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111593123
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H22N6O/c1-14(2,3)11-8-16-12(21-11)9-18-13(15-4)17-7-10-5-6-19-20-10/h5-6,8H,7,9H2,1-4H3,(H,19,20)(H2,15,17,18)
InChIKeyHAHYWTOENUCFNM-UHFFFAOYSA-N
XLogP1.56
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.56
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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109429567
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111592897
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119140590
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111594005
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111593123) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is C/N=C(\NCc1ccn[nH]1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is HAHYWTOENUCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-14(2,3)11-8-16-12(21-11)9-18-13(15-4)17-7-10-5-6-19-20-10/h5-6,8H,7,9H2,1-4H3,(H,19,20)(H2,15,17,18).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 290.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 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]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111593123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).