1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

C18H33N5O — CID 111595266

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H33N5O/c1-18(2,3)15-13-21-16(24-15)14-22-17(19-4)20-9-5-6-10-23-11-7-8-12-23/h13H,5-12,14H2,1-4H3,(H2,19,20,22)
InChIKeyVUPSWEVUHYNMGO-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.51
Rot. Bonds7

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111595266) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111595266
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H33N5O/c1-18(2,3)15-13-21-16(24-15)14-22-17(19-4)20-9-5-6-10-23-11-7-8-12-23/h13H,5-12,14H2,1-4H3,(H2,19,20,22)
InChIKeyVUPSWEVUHYNMGO-UHFFFAOYSA-N
XLogP2.51
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594498
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111594888
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111593951
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111595275
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
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-oxo-2-piperidin-1-ylethyl)guanidine
CID 111594188
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]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111594897
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-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111593963

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111595266) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCCCCN1CCCC1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is VUPSWEVUHYNMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-18(2,3)15-13-21-16(24-15)14-22-17(19-4)20-9-5-6-10-23-11-7-8-12-23/h13H,5-12,14H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 335.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111595266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).