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

C22H40IN5O — CID 109444284

IUPACN'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCC2)CC1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H39N5O.HI/c1-2-23-22(27-16-19-6-3-4-7-20(19)17-27)24-10-11-25-12-14-26(15-13-25)21(28)18-8-5-9-18;/h18-20H,2-17H2,1H3,(H,23,24);1H
InChIKeyIIIUEFHTYFIBCO-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.64
Rot. Bonds5

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

N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444284) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109444284
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC NameN'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCC2)CC1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H39N5O.HI/c1-2-23-22(27-16-19-6-3-4-7-20(19)17-27)24-10-11-25-12-14-26(15-13-25)21(28)18-8-5-9-18;/h18-20H,2-17H2,1H3,(H,23,24);1H
InChIKeyIIIUEFHTYFIBCO-UHFFFAOYSA-N
XLogP2.64
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442361
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136926212
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926559
1-butan-2-yl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethylguanidine
CID 111545345
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'-[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-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119147656
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-hexylguanidine
CID 111567285
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-cyclohexylguanidine;hydroiodide
CID 111567374
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444284) is N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)C2CCC2)CC1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is IIIUEFHTYFIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-2-23-22(27-16-19-6-3-4-7-20(19)17-27)24-10-11-25-12-14-26(15-13-25)21(28)18-8-5-9-18;/h18-20H,2-17H2,1H3,(H,23,24);1H.
What are the key properties of N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).