N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

C21H33IN4OS — CID 109487277

IUPACN'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CCSC(CC)C1.I
InChIInChI=1S/C21H32N4OS.HI/c1-3-19-16-24(12-13-27-19)21(22-4-2)23-11-7-10-20(26)25-14-17-8-5-6-9-18(17)15-25;/h5-6,8-9,19H,3-4,7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyHCNBQULRXVSLPJ-UHFFFAOYSA-N
MW516.49 g/mol
LogP3.72
Rot. Bonds6

About N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487277) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487277
Molecular FormulaC21H33IN4OS
Molecular Weight516.49 g/mol
Exact Mass516.14
IUPAC NameN'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CCSC(CC)C1.I
InChIInChI=1S/C21H32N4OS.HI/c1-3-19-16-24(12-13-27-19)21(22-4-2)23-11-7-10-20(26)25-14-17-8-5-6-9-18(17)15-25;/h5-6,8-9,19H,3-4,7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyHCNBQULRXVSLPJ-UHFFFAOYSA-N
XLogP3.72
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486984
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044
N,2-diethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]thiomorpholine-4-carboximidamide
CID 109487166
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
CID 109415557
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109486921
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N-[2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]ethyl]-3-methylbenzamide
CID 109487248
N,2-diethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 109486800
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propylpropanamide
CID 109485254

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109487277) is N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N1CCSC(CC)C1.I.
What is the InChIKey of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is HCNBQULRXVSLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-3-19-16-24(12-13-27-19)21(22-4-2)23-11-7-10-20(26)25-14-17-8-5-6-9-18(17)15-25;/h5-6,8-9,19H,3-4,7,10-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).