1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C14H23IN4O2 — CID 110966019

IUPAC1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)(C)C.I
InChIInChI=1S/C14H22N4O2.HI/c1-5-15-13(17-14(2,3)4)16-10-11-6-8-12(9-7-11)18(19)20;/h6-9H,5,10H2,1-4H3,(H2,15,16,17);1H
InChIKeyXHUCCZFKJXZGOY-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.07
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 110966019) has the molecular formula C14H23IN4O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID110966019
Molecular FormulaC14H23IN4O2
Molecular Weight406.27 g/mol
Exact Mass406.09
IUPAC Name1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)(C)C.I
InChIInChI=1S/C14H22N4O2.HI/c1-5-15-13(17-14(2,3)4)16-10-11-6-8-12(9-7-11)18(19)20;/h6-9H,5,10H2,1-4H3,(H2,15,16,17);1H
InChIKeyXHUCCZFKJXZGOY-UHFFFAOYSA-N
XLogP3.07
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.07
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
1-tert-butyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964528
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 110966019) is 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is XHUCCZFKJXZGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.HI/c1-5-15-13(17-14(2,3)4)16-10-11-6-8-12(9-7-11)18(19)20;/h6-9H,5,10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 406.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110966019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).