1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C20H31IN4O — CID 111792852

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H30N4O.HI/c1-15(11-12-16-9-7-6-8-10-16)24-19(21-5)23-14-18-22-13-17(25-18)20(2,3)4;/h6-10,13,15H,11-12,14H2,1-5H3,(H2,21,23,24);1H
InChIKeyCFMWCHDBKWWUHR-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.28
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111792852) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111792852
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H30N4O.HI/c1-15(11-12-16-9-7-6-8-10-16)24-19(21-5)23-14-18-22-13-17(25-18)20(2,3)4;/h6-10,13,15H,11-12,14H2,1-5H3,(H2,21,23,24);1H
InChIKeyCFMWCHDBKWWUHR-UHFFFAOYSA-N
XLogP4.28
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111791195
2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111593330
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]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111594796
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111594308
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111593576
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
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-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111595539
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111592723

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111792852) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(\NCc1ncc(C(C)(C)C)o1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is CFMWCHDBKWWUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-15(11-12-16-9-7-6-8-10-16)24-19(21-5)23-14-18-22-13-17(25-18)20(2,3)4;/h6-10,13,15H,11-12,14H2,1-5H3,(H2,21,23,24);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111792852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).