N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide

C22H34N4OS — CID 109487875

IUPACN-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H34N4OS/c1-4-23-21(26-14-15-28-22(2,3)17-26)24-16-18-8-10-19(11-9-18)20(27)25-12-6-5-7-13-25/h8-11H,4-7,12-17H2,1-3H3,(H,23,24)
InChIKeyIBDYBYPKTQWVPL-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.61
Rot. Bonds4

About N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide

N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109487875) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109487875
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC NameN-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H34N4OS/c1-4-23-21(26-14-15-28-22(2,3)17-26)24-16-18-8-10-19(11-9-18)20(27)25-12-6-5-7-13-25/h8-11H,4-7,12-17H2,1-3H3,(H,23,24)
InChIKeyIBDYBYPKTQWVPL-UHFFFAOYSA-N
XLogP3.61
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.61
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-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109488752
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489961
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488385
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746646
[4-(aminomethyl)phenyl]-(2,2-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119328217

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 109487875) is N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is IBDYBYPKTQWVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-4-23-21(26-14-15-28-22(2,3)17-26)24-16-18-8-10-19(11-9-18)20(27)25-12-6-5-7-13-25/h8-11H,4-7,12-17H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 402.61 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).