1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine

C19H25N5O3 — CID 111339965

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1OC
InChIInChI=1S/C19H25N5O3/c1-20-19(22-12-11-15-5-3-4-6-18(15)27-2)23-14-13-21-16-7-9-17(10-8-16)24(25)26/h3-10,21H,11-14H2,1-2H3,(H2,20,22,23)
InChIKeyINRYXGUSQRZKMV-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.42
Rot. Bonds9

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 111339965) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
PubChem CID111339965
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1OC
InChIInChI=1S/C19H25N5O3/c1-20-19(22-12-11-15-5-3-4-6-18(15)27-2)23-14-13-21-16-7-9-17(10-8-16)24(25)26/h3-10,21H,11-14H2,1-2H3,(H2,20,22,23)
InChIKeyINRYXGUSQRZKMV-UHFFFAOYSA-N
XLogP2.42
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.42
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111216540
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111282754
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111972620
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
N-[4-[2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111340113
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
1-[2-(ethylsulfonylamino)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340052

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine (CID 111339965) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1OC.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
The InChIKey is INRYXGUSQRZKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-20-19(22-12-11-15-5-3-4-6-18(15)27-2)23-14-13-21-16-7-9-17(10-8-16)24(25)26/h3-10,21H,11-14H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 371.44 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111339965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).