N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C19H37N5 — CID 109442361

IUPACN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCN1CCN(CC)CC1)N1CC2CCCCC2C1
InChIInChI=1S/C19H37N5/c1-3-20-19(24-15-17-7-5-6-8-18(17)16-24)21-9-10-23-13-11-22(4-2)12-14-23/h17-18H,3-16H2,1-2H3,(H,20,21)
InChIKeyCHPXLNWDXOYNIR-UHFFFAOYSA-N
MW335.54 g/mol
LogP1.71
Rot. Bonds5

About N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442361) has the molecular formula C19H37N5 and a molecular weight of 335.54 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442361
Molecular FormulaC19H37N5
Molecular Weight335.54 g/mol
Exact Mass335.30
IUPAC NameN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCN1CCN(CC)CC1)N1CC2CCCCC2C1
InChIInChI=1S/C19H37N5/c1-3-20-19(24-15-17-7-5-6-8-18(17)16-24)21-9-10-23-13-11-22(4-2)12-14-23/h17-18H,3-16H2,1-2H3,(H,20,21)
InChIKeyCHPXLNWDXOYNIR-UHFFFAOYSA-N
XLogP1.71
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444284
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442350
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728468
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443075
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443764
N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442763
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737903
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442361) is N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCN1CCN(CC)CC1)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is CHPXLNWDXOYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5/c1-3-20-19(24-15-17-7-5-6-8-18(17)16-24)21-9-10-23-13-11-22(4-2)12-14-23/h17-18H,3-16H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 335.54 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).