N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide

C22H34N4OS — CID 109486984

IUPACN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)N1CCSC(CC)C1
InChIInChI=1S/C22H34N4OS/c1-3-20-17-26(14-15-28-20)22(23-4-2)24-12-7-10-21(27)25-13-11-18-8-5-6-9-19(18)16-25/h5-6,8-9,20H,3-4,7,10-17H2,1-2H3,(H,23,24)
InChIKeyXFTJMCXISFZPDP-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.14
Rot. Bonds6

About N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide

N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide (PubChem CID 109486984) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide
PubChem CID109486984
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC NameN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)N1CCSC(CC)C1
InChIInChI=1S/C22H34N4OS/c1-3-20-17-26(14-15-28-20)22(23-4-2)24-12-7-10-21(27)25-13-11-18-8-5-6-9-19(18)16-25/h5-6,8-9,20H,3-4,7,10-17H2,1-2H3,(H,23,24)
InChIKeyXFTJMCXISFZPDP-UHFFFAOYSA-N
XLogP3.14
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.14
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'}

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Related Compounds

N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487277
4-benzylidene-N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylpiperidine-1-carboximidamide
CID 109415557
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N,2-diethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]thiomorpholine-4-carboximidamide
CID 109487166
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
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-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide (CID 109486984) is N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide is CCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)N1CCSC(CC)C1.
What is the InChIKey of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The InChIKey is XFTJMCXISFZPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-3-20-17-26(14-15-28-20)22(23-4-2)24-12-7-10-21(27)25-13-11-18-8-5-6-9-19(18)16-25/h5-6,8-9,20H,3-4,7,10-17H2,1-2H3,(H,23,24).
What are the key properties of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide?
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide has a molecular weight of 402.61 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).