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

C18H26IN5O3 — CID 111593429

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C18H25N5O3.HI/c1-5-19-17(21-10-13-8-6-7-9-14(13)23(24)25)22-12-16-20-11-15(26-16)18(2,3)4;/h6-9,11H,5,10,12H2,1-4H3,(H2,19,21,22);1H
InChIKeyMXELJNHAUNNVGG-UHFFFAOYSA-N
MW487.34 g/mol
LogP3.75
Rot. Bonds6

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111593429) has the molecular formula C18H26IN5O3 and a molecular weight of 487.34 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111593429
Molecular FormulaC18H26IN5O3
Molecular Weight487.34 g/mol
Exact Mass487.11
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C18H25N5O3.HI/c1-5-19-17(21-10-13-8-6-7-9-14(13)23(24)25)22-12-16-20-11-15(26-16)18(2,3)4;/h6-9,11H,5,10,12H2,1-4H3,(H2,19,21,22);1H
InChIKeyMXELJNHAUNNVGG-UHFFFAOYSA-N
XLogP3.75
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111593114
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111535260
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111594878
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111671694

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111593429) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])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-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is MXELJNHAUNNVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.HI/c1-5-19-17(21-10-13-8-6-7-9-14(13)23(24)25)22-12-16-20-11-15(26-16)18(2,3)4;/h6-9,11H,5,10,12H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 487.34 g/mol, XLogP of 3.75, 6 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-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111593429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).