N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C21H34N4OS — CID 109489719

IUPACN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(CN2CCC(O)CC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C21H34N4OS/c1-21(2)16-25(12-13-27-21)20(22-3)23-14-17-4-6-18(7-5-17)15-24-10-8-19(26)9-11-24/h4-7,19,26H,8-16H2,1-3H3,(H,22,23)
InChIKeyALLGLMKKJUHGCO-UHFFFAOYSA-N
MW390.60 g/mol
LogP2.55
Rot. Bonds4

About N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109489719) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109489719
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC NameN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(CN2CCC(O)CC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C21H34N4OS/c1-21(2)16-25(12-13-27-21)20(22-3)23-14-17-4-6-18(7-5-17)15-24-10-8-19(26)9-11-24/h4-7,19,26H,8-16H2,1-3H3,(H,22,23)
InChIKeyALLGLMKKJUHGCO-UHFFFAOYSA-N
XLogP2.55
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109487581
2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109488564
N-butan-2-yl-4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109487814
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487359

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109489719) is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCc1ccc(CN2CCC(O)CC2)cc1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is ALLGLMKKJUHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c1-21(2)16-25(12-13-27-21)20(22-3)23-14-17-4-6-18(7-5-17)15-24-10-8-19(26)9-11-24/h4-7,19,26H,8-16H2,1-3H3,(H,22,23).
What are the key properties of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 390.60 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).