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

C14H22N4O2 — CID 110966020

IUPAC1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)(C)C
InChIInChI=1S/C14H22N4O2/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)
InChIKeyCJEHLKJAZZXPNZ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.45
Rot. Bonds4

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

1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 110966020) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID110966020
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)(C)C
InChIInChI=1S/C14H22N4O2/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)
InChIKeyCJEHLKJAZZXPNZ-UHFFFAOYSA-N
XLogP2.45
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.45
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': '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;hydroiodide
CID 110966019
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
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-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
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine (CID 110966020) is 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is CJEHLKJAZZXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/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).
What are the key properties of 1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 278.36 g/mol, XLogP of 2.45, 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 is sourced from PubChem (CID 110966020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).