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

C16H19N5O3 — CID 111033955

IUPAC1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N5O3/c1-24-15-8-4-13(5-9-15)20-16(17)19-11-10-18-12-2-6-14(7-3-12)21(22)23/h2-9,18H,10-11H2,1H3,(H3,17,19,20)
InChIKeyIIGYMSUSCIEZRK-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.44
Rot. Bonds7

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

1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 111033955) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
PubChem CID111033955
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N5O3/c1-24-15-8-4-13(5-9-15)20-16(17)19-11-10-18-12-2-6-14(7-3-12)21(22)23/h2-9,18H,10-11H2,1H3,(H3,17,19,20)
InChIKeyIIGYMSUSCIEZRK-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-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033987
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
CID 111033963
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111045160
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
CID 111100364
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
1-(4-methoxyphenyl)-2-pent-3-enylguanidine
CID 111813726
2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine (CID 111033955) is 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine is COc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
The InChIKey is IIGYMSUSCIEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-24-15-8-4-13(5-9-15)20-16(17)19-11-10-18-12-2-6-14(7-3-12)21(22)23/h2-9,18H,10-11H2,1H3,(H3,17,19,20).
What are the key properties of 1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
1-(4-methoxyphenyl)-2-[2-(4-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-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111033955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).