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

C18H27IN6O3 — CID 111592592

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C18H26N6O3.HI/c1-18(2,3)15-11-22-16(27-15)12-23-17(19-4)21-10-9-20-13-5-7-14(8-6-13)24(25)26;/h5-8,11,20H,9-10,12H2,1-4H3,(H2,19,21,23);1H
InChIKeyNJXSCCYQIDFSHI-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.28
Rot. Bonds7

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111592592) has the molecular formula C18H27IN6O3 and a molecular weight of 502.36 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111592592
Molecular FormulaC18H27IN6O3
Molecular Weight502.36 g/mol
Exact Mass502.12
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C18H26N6O3.HI/c1-18(2,3)15-11-22-16(27-15)12-23-17(19-4)21-10-9-20-13-5-7-14(8-6-13)24(25)26;/h5-8,11,20H,9-10,12H2,1-4H3,(H2,19,21,23);1H
InChIKeyNJXSCCYQIDFSHI-UHFFFAOYSA-N
XLogP3.28
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
N-[4-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111595768
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871548
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111594426
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857081
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111592897
N-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111594017
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111594936

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111592592) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is NJXSCCYQIDFSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3.HI/c1-18(2,3)15-11-22-16(27-15)12-23-17(19-4)21-10-9-20-13-5-7-14(8-6-13)24(25)26;/h5-8,11,20H,9-10,12H2,1-4H3,(H2,19,21,23);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 502.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111592592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).