1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine

C19H24N4O2 — CID 111322062

IUPAC1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccccc1C
InChIInChI=1S/C19H24N4O2/c1-4-20-19(22-15(3)18-11-6-5-8-14(18)2)21-13-16-9-7-10-17(12-16)23(24)25/h5-12,15H,4,13H2,1-3H3,(H2,20,21,22)
InChIKeyQERDXXQTTACTSF-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.72
Rot. Bonds6

About 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine

1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111322062) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111322062
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccccc1C
InChIInChI=1S/C19H24N4O2/c1-4-20-19(22-15(3)18-11-6-5-8-14(18)2)21-13-16-9-7-10-17(12-16)23(24)25/h5-12,15H,4,13H2,1-3H3,(H2,20,21,22)
InChIKeyQERDXXQTTACTSF-UHFFFAOYSA-N
XLogP3.72
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.72
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-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111323762
1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111366543
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111378213
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
CID 86781282
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111854201
1-[(2-ethoxyphenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111880721
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403732

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine (CID 111322062) is 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC(C)c1ccccc1C.
What is the InChIKey of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is QERDXXQTTACTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-4-20-19(22-15(3)18-11-6-5-8-14(18)2)21-13-16-9-7-10-17(12-16)23(24)25/h5-12,15H,4,13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine?
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 340.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111322062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).