1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine

C17H21N5O2 — CID 111034291

IUPAC1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N5O2/c1-2-13-7-9-14(10-8-13)21-17(18)20-12-11-19-15-5-3-4-6-16(15)22(23)24/h3-10,19H,2,11-12H2,1H3,(H3,18,20,21)
InChIKeyRSTOTFQNJNGUPJ-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.00
Rot. Bonds7

About 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine

1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111034291) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111034291
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N5O2/c1-2-13-7-9-14(10-8-13)21-17(18)20-12-11-19-15-5-3-4-6-16(15)22(23)24/h3-10,19H,2,11-12H2,1H3,(H3,18,20,21)
InChIKeyRSTOTFQNJNGUPJ-UHFFFAOYSA-N
XLogP3.00
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034329
ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085250
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111030532
2-(4-ethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 51178521

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine (CID 111034291) is 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine is CCc1ccc(N/C(N)=N/CCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is RSTOTFQNJNGUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-13-7-9-14(10-8-13)21-17(18)20-12-11-19-15-5-3-4-6-16(15)22(23)24/h3-10,19H,2,11-12H2,1H3,(H3,18,20,21).
What are the key properties of 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine?
1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 327.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111034291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).