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

C18H23IN4O3 — CID 111217800

IUPAC1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccc1OC.I
InChIInChI=1S/C18H22N4O3.HI/c1-3-19-18(21-13-15-6-4-5-7-17(15)25-2)20-12-14-8-10-16(11-9-14)22(23)24;/h4-11H,3,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYSWITXMXDBJHEU-UHFFFAOYSA-N
MW470.31 g/mol
LogP3.48
Rot. Bonds7

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

1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111217800) has the molecular formula C18H23IN4O3 and a molecular weight of 470.31 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111217800
Molecular FormulaC18H23IN4O3
Molecular Weight470.31 g/mol
Exact Mass470.08
IUPAC Name1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccc1OC.I
InChIInChI=1S/C18H22N4O3.HI/c1-3-19-18(21-13-15-6-4-5-7-17(15)25-2)20-12-14-8-10-16(11-9-14)22(23)24;/h4-11H,3,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYSWITXMXDBJHEU-UHFFFAOYSA-N
XLogP3.48
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111864881
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111217652
1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769704
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219
1-[(2-ethoxyphenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111880721
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111901666
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111216540
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine
CID 111216587
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111216364
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111217800) is 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is YSWITXMXDBJHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.HI/c1-3-19-18(21-13-15-6-4-5-7-17(15)25-2)20-12-14-8-10-16(11-9-14)22(23)24;/h4-11H,3,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 470.31 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).