1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine

C16H19N5O3 — CID 111034253

IUPAC1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
SMILESCOc1ccccc1N/C(N)=N/CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-24-15-9-5-3-7-13(15)20-16(17)19-11-10-18-12-6-2-4-8-14(12)21(22)23/h2-9,18H,10-11H2,1H3,(H3,17,19,20)
InChIKeyAFCWWYCEXBSJDI-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.44
Rot. Bonds7

About 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine

1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111034253) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111034253
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
SMILESCOc1ccccc1N/C(N)=N/CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-24-15-9-5-3-7-13(15)20-16(17)19-11-10-18-12-6-2-4-8-14(12)21(22)23/h2-9,18H,10-11H2,1H3,(H3,17,19,20)
InChIKeyAFCWWYCEXBSJDI-UHFFFAOYSA-N
XLogP2.44
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034291
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806009
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034329
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111043823
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine (CID 111034253) is 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine is COc1ccccc1N/C(N)=N/CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is AFCWWYCEXBSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-24-15-9-5-3-7-13(15)20-16(17)19-11-10-18-12-6-2-4-8-14(12)21(22)23/h2-9,18H,10-11H2,1H3,(H3,17,19,20).
What are the key properties of 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 329.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111034253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).