1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine

C13H20N4O2 — CID 111124949

IUPAC1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)C
InChIInChI=1S/C13H20N4O2/c1-4-14-13(16-10(2)3)15-9-11-5-7-12(8-6-11)17(18)19/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)
InChIKeyRZNBRFHMQHSBEN-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.06
Rot. Bonds5

About 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine

1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine (PubChem CID 111124949) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
PubChem CID111124949
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)C
InChIInChI=1S/C13H20N4O2/c1-4-14-13(16-10(2)3)15-9-11-5-7-12(8-6-11)17(18)19/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16)
InChIKeyRZNBRFHMQHSBEN-UHFFFAOYSA-N
XLogP2.06
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.06
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
CID 110966020
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
2-[(4-cyanophenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125966
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine
CID 111891581
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111891580
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine (CID 111124949) is 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
The InChIKey is RZNBRFHMQHSBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-14-13(16-10(2)3)15-9-11-5-7-12(8-6-11)17(18)19/h5-8,10H,4,9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine has a molecular weight of 264.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111124949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).