1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide

C18H27IN4O2 — CID 110977082

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C18H26N4O2.HI/c1-4-19-18(20-10-9-13(2)3)21-11-12-22-16(23)14-7-5-6-8-15(14)17(22)24;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyGORNHNSUPOUCGV-UHFFFAOYSA-N
MW458.34 g/mol
LogP2.50
Rot. Bonds7

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110977082) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110977082
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C18H26N4O2.HI/c1-4-19-18(20-10-9-13(2)3)21-11-12-22-16(23)14-7-5-6-8-15(14)17(22)24;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyGORNHNSUPOUCGV-UHFFFAOYSA-N
XLogP2.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 52.50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718117
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111692000
2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine
CID 111130808
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216628
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110995331
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216629
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136804
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111831270
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688740
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591342
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-(3,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 111829178
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111779377

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (CID 110977082) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)C)NCCN1C(=O)c2ccccc2C1=O.I.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is GORNHNSUPOUCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-4-19-18(20-10-9-13(2)3)21-11-12-22-16(23)14-7-5-6-8-15(14)17(22)24;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110977082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).