N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C22H37IN4S — CID 109488210

IUPACN-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C22H36N4S.HI/c1-4-23-21(26-14-15-27-22(2,3)18-26)24-16-20-11-13-25(17-20)12-10-19-8-6-5-7-9-19;/h5-9,20H,4,10-18H2,1-3H3,(H,23,24);1H
InChIKeyZICMGJZESLQFBT-UHFFFAOYSA-N
MW516.54 g/mol
LogP3.96
Rot. Bonds6

About N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488210) has the molecular formula C22H37IN4S and a molecular weight of 516.54 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488210
Molecular FormulaC22H37IN4S
Molecular Weight516.54 g/mol
Exact Mass516.18
IUPAC NameN-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C22H36N4S.HI/c1-4-23-21(26-14-15-27-22(2,3)18-26)24-16-20-11-13-25(17-20)12-10-19-8-6-5-7-9-19;/h5-9,20H,4,10-18H2,1-3H3,(H,23,24);1H
InChIKeyZICMGJZESLQFBT-UHFFFAOYSA-N
XLogP3.96
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111144540
N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 109489927
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488567
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488054
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110911444
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
1-ethyl-3-(3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111198721
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489961

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109488210) is N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CCc2ccccc2)C1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ZICMGJZESLQFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4S.HI/c1-4-23-21(26-14-15-27-22(2,3)18-26)24-16-20-11-13-25(17-20)12-10-19-8-6-5-7-9-19;/h5-9,20H,4,10-18H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 516.54 g/mol, XLogP of 3.96, 6 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'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).