1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine

C19H29N5O — CID 111621376

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(\NCc1noc(C(C)(C)C)n1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C19H29N5O/c1-18(2,3)16-23-15(24-25-16)12-21-17(20-6)22-13-19(4,5)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3,(H2,20,21,22)
InChIKeyMWVSARHTZKLBSE-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.01
Rot. Bonds5

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (PubChem CID 111621376) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
PubChem CID111621376
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(\NCc1noc(C(C)(C)C)n1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C19H29N5O/c1-18(2,3)16-23-15(24-25-16)12-21-17(20-6)22-13-19(4,5)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3,(H2,20,21,22)
InChIKeyMWVSARHTZKLBSE-UHFFFAOYSA-N
XLogP3.01
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.01
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

1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
CID 111621022
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111621305
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111987359
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111621311
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 109407175
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111621384
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111948763
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111790977
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111621054
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948093
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (CID 111621376) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is C/N=C(\NCc1noc(C(C)(C)C)n1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The InChIKey is MWVSARHTZKLBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-18(2,3)16-23-15(24-25-16)12-21-17(20-6)22-13-19(4,5)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine has a molecular weight of 343.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is sourced from PubChem (CID 111621376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).