1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C16H20IN5O2 — CID 111033976

IUPAC1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1.I
InChIInChI=1S/C16H19N5O2.HI/c1-12-2-4-14(5-3-12)20-16(17)19-11-10-18-13-6-8-15(9-7-13)21(22)23;/h2-9,18H,10-11H2,1H3,(H3,17,19,20);1H
InChIKeyKEONAELUYHQLDI-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111033976) has the molecular formula C16H20IN5O2 and a molecular weight of 441.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111033976
Molecular FormulaC16H20IN5O2
Molecular Weight441.27 g/mol
Exact Mass441.07
IUPAC Name1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1.I
InChIInChI=1S/C16H19N5O2.HI/c1-12-2-4-14(5-3-12)20-16(17)19-11-10-18-13-6-8-15(9-7-13)21(22)23;/h2-9,18H,10-11H2,1H3,(H3,17,19,20);1H
InChIKeyKEONAELUYHQLDI-UHFFFAOYSA-N
XLogP3.36
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.36
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033987
1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
CID 111033963
2-fluoro-1-(4-methylphenyl)guanidine;nitric acid
CID 173196737
1-(3-methylphenyl)-2-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111805979
1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034291
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111002326
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085250
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111033976) is 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is KEONAELUYHQLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.HI/c1-12-2-4-14(5-3-12)20-16(17)19-11-10-18-13-6-8-15(9-7-13)21(22)23;/h2-9,18H,10-11H2,1H3,(H3,17,19,20);1H.
What are the key properties of 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 441.27 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111033976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).