N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

C20H28ClIN4O2S — CID 111502282

IUPACN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C20H27ClN4O2S.HI/c1-3-22-20(23-14-17(26)18-7-8-19(21)28-18)25-11-9-24(10-12-25)15-5-4-6-16(13-15)27-2;/h4-8,13,17,26H,3,9-12,14H2,1-2H3,(H,22,23);1H
InChIKeyGEOWCYCFOMZLDQ-UHFFFAOYSA-N
MW550.89 g/mol
LogP3.85
Rot. Bonds6

About N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111502282) has the molecular formula C20H28ClIN4O2S and a molecular weight of 550.89 g/mol. Its IUPAC name is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111502282
Molecular FormulaC20H28ClIN4O2S
Molecular Weight550.89 g/mol
Exact Mass550.07
IUPAC NameN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C20H27ClN4O2S.HI/c1-3-22-20(23-14-17(26)18-7-8-19(21)28-18)25-11-9-24(10-12-25)15-5-4-6-16(13-15)27-2;/h4-8,13,17,26H,3,9-12,14H2,1-2H3,(H,22,23);1H
InChIKeyGEOWCYCFOMZLDQ-UHFFFAOYSA-N
XLogP3.85
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide
CID 111493476
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111502038
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111502358
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111290666
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-ethyl-4-(3-methoxyphenyl)-N'-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide
CID 111290349
N'-[2-cyclopropyl-2-(dimethylamino)ethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290149
2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111502545
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111702140
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111290442
ethyl 1-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111501975

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111502282) is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GEOWCYCFOMZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S.HI/c1-3-22-20(23-14-17(26)18-7-8-19(21)28-18)25-11-9-24(10-12-25)15-5-4-6-16(13-15)27-2;/h4-8,13,17,26H,3,9-12,14H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 550.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111502282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).