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

C19H26IN5O3 — CID 111216540

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCNc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C19H25N5O3.HI/c1-3-20-19(23-14-15-6-4-5-7-18(15)27-2)22-13-12-21-16-8-10-17(11-9-16)24(25)26;/h4-11,21H,3,12-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyUQSKGAWOJABLJB-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.39
Rot. Bonds9

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111216540) has the molecular formula C19H26IN5O3 and a molecular weight of 499.35 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111216540
Molecular FormulaC19H26IN5O3
Molecular Weight499.35 g/mol
Exact Mass499.11
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCNc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C19H25N5O3.HI/c1-3-20-19(23-14-15-6-4-5-7-18(15)27-2)22-13-12-21-16-8-10-17(11-9-16)24(25)26;/h4-11,21H,3,12-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyUQSKGAWOJABLJB-UHFFFAOYSA-N
XLogP3.39
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.39
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111339965
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111217800
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111282754
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111218073
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828899
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111716019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111216540) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCNc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is UQSKGAWOJABLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.HI/c1-3-20-19(23-14-15-6-4-5-7-18(15)27-2)22-13-12-21-16-8-10-17(11-9-16)24(25)26;/h4-11,21H,3,12-14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 499.35 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111216540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).