1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide

C17H30IN3O2 — CID 111800679

IUPAC1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(CC)CC)c1.I
InChIInChI=1S/C17H29N3O2.HI/c1-5-13(6-2)12-19-17(18)20-15-11-14(21-7-3)9-10-16(15)22-8-4;/h9-11,13H,5-8,12H2,1-4H3,(H3,18,19,20);1H
InChIKeyDTBJNGQZYWASLL-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.26
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide (PubChem CID 111800679) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
PubChem CID111800679
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(CC)CC)c1.I
InChIInChI=1S/C17H29N3O2.HI/c1-5-13(6-2)12-19-17(18)20-15-11-14(21-7-3)9-10-16(15)22-8-4;/h9-11,13H,5-8,12H2,1-4H3,(H3,18,19,20);1H
InChIKeyDTBJNGQZYWASLL-UHFFFAOYSA-N
XLogP4.26
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111801115
1-(2,5-diethoxyphenyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816925
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081904
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819701
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide (CID 111800679) is 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CC(CC)CC)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide?
The InChIKey is DTBJNGQZYWASLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-5-13(6-2)12-19-17(18)20-15-11-14(21-7-3)9-10-16(15)22-8-4;/h9-11,13H,5-8,12H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111800679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).