1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C21H29IN4O4 — CID 111246360

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2ccc([N+](=O)[O-])cc2)cc1OCC.I
InChIInChI=1S/C21H28N4O4.HI/c1-4-28-19-11-8-16(14-20(19)29-5-2)12-13-23-21(22-3)24-15-17-6-9-18(10-7-17)25(26)27;/h6-11,14H,4-5,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyFWXYYTFNHGGTTK-UHFFFAOYSA-N
MW528.39 g/mol
LogP3.92
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111246360) has the molecular formula C21H29IN4O4 and a molecular weight of 528.39 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111246360
Molecular FormulaC21H29IN4O4
Molecular Weight528.39 g/mol
Exact Mass528.12
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2ccc([N+](=O)[O-])cc2)cc1OCC.I
InChIInChI=1S/C21H28N4O4.HI/c1-4-28-19-11-8-16(14-20(19)29-5-2)12-13-23-21(22-3)24-15-17-6-9-18(10-7-17)25(26)27;/h6-11,14H,4-5,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyFWXYYTFNHGGTTK-UHFFFAOYSA-N
XLogP3.92
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967263
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111245580

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111246360) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCOc1ccc(CCN/C(=N/C)NCc2ccc([N+](=O)[O-])cc2)cc1OCC.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is FWXYYTFNHGGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.HI/c1-4-28-19-11-8-16(14-20(19)29-5-2)12-13-23-21(22-3)24-15-17-6-9-18(10-7-17)25(26)27;/h6-11,14H,4-5,12-13,15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 528.39 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111246360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).