N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

C22H36N4OS — CID 109489961

IUPACN-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H36N4OS/c1-4-23-21(26-13-14-28-22(2,3)17-26)24-15-18-5-7-20(8-6-18)25-11-9-19(16-27)10-12-25/h5-8,19,27H,4,9-17H2,1-3H3,(H,23,24)
InChIKeyIKVQFVYKACHEIB-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.19
Rot. Bonds5

About N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109489961) has the molecular formula C22H36N4OS and a molecular weight of 404.62 g/mol. Its IUPAC name is N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109489961
Molecular FormulaC22H36N4OS
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC NameN-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H36N4OS/c1-4-23-21(26-13-14-28-22(2,3)17-26)24-15-18-5-7-20(8-6-18)25-11-9-19(16-27)10-12-25/h5-8,19,27H,4,9-17H2,1-3H3,(H,23,24)
InChIKeyIKVQFVYKACHEIB-UHFFFAOYSA-N
XLogP3.19
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211372
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442701
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487875
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982582
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489427
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489426

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109489961) is N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is IKVQFVYKACHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4OS/c1-4-23-21(26-13-14-28-22(2,3)17-26)24-15-18-5-7-20(8-6-18)25-11-9-19(16-27)10-12-25/h5-8,19,27H,4,9-17H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 404.62 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).