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

C21H33IN4O3 — CID 111595659

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C21H32N4O3.HI/c1-6-22-20(25-15-19-23-14-18(28-19)21(2,3)4)24-13-16-7-9-17(10-8-16)27-12-11-26-5;/h7-10,14H,6,11-13,15H2,1-5H3,(H2,22,24,25);1H
InChIKeyVBMJFXRUXDLRPQ-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.87
Rot. Bonds9

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111595659) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111595659
Molecular FormulaC21H33IN4O3
Molecular Weight516.42 g/mol
Exact Mass516.16
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C21H32N4O3.HI/c1-6-22-20(25-15-19-23-14-18(28-19)21(2,3)4)24-13-16-7-9-17(10-8-16)27-12-11-26-5;/h7-10,14H,6,11-13,15H2,1-5H3,(H2,22,24,25);1H
InChIKeyVBMJFXRUXDLRPQ-UHFFFAOYSA-N
XLogP3.87
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111593690
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
N-[4-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111593823
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870718
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111594383
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111870719
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111595016
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799
methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111592590
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111594387
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111595840

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111595659) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)cc1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VBMJFXRUXDLRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-6-22-20(25-15-19-23-14-18(28-19)21(2,3)4)24-13-16-7-9-17(10-8-16)27-12-11-26-5;/h7-10,14H,6,11-13,15H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).