1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide

C13H21IN4O2 — CID 86781282

IUPAC1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCc1cccc([N+](=O)[O-])c1)NCC.I
InChIInChI=1S/C13H20N4O2.HI/c1-3-14-13(15-4-2)16-9-8-11-6-5-7-12(10-11)17(18)19;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,15,16);1H
InChIKeyVFVQHBUTKFQFNY-UHFFFAOYSA-N
MW392.24 g/mol
LogP2.33
Rot. Bonds6

About 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide

1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide (PubChem CID 86781282) has the molecular formula C13H21IN4O2 and a molecular weight of 392.24 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
PubChem CID86781282
Molecular FormulaC13H21IN4O2
Molecular Weight392.24 g/mol
Exact Mass392.07
IUPAC Name1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCc1cccc([N+](=O)[O-])c1)NCC.I
InChIInChI=1S/C13H20N4O2.HI/c1-3-14-13(15-4-2)16-9-8-11-6-5-7-12(10-11)17(18)19;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,15,16);1H
InChIKeyVFVQHBUTKFQFNY-UHFFFAOYSA-N
XLogP2.33
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 52.33
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-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111854201
4-[[[N-ethyl-N'-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873434
1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134532
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111901977
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111395193
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-[(2-ethoxyphenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111880721
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 109469171

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide (CID 86781282) is 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide is CCNC(=NCCc1cccc([N+](=O)[O-])c1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VFVQHBUTKFQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.HI/c1-3-14-13(15-4-2)16-9-8-11-6-5-7-12(10-11)17(18)19;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide?
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 392.24 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 86781282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).