N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C21H31N5OS — CID 111186202

IUPACN'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H31N5OS/c1-4-22-21(23-16-18(24(2)3)20-10-7-15-28-20)26-13-11-25(12-14-26)17-8-5-6-9-19(17)27/h5-10,15,18,27H,4,11-14,16H2,1-3H3,(H,22,23)
InChIKeyCGGTZYUKDHVPII-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.84
Rot. Bonds6

About N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111186202) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111186202
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H31N5OS/c1-4-22-21(23-16-18(24(2)3)20-10-7-15-28-20)26-13-11-25(12-14-26)17-8-5-6-9-19(17)27/h5-10,15,18,27H,4,11-14,16H2,1-3H3,(H,22,23)
InChIKeyCGGTZYUKDHVPII-UHFFFAOYSA-N
XLogP2.84
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.84
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'}

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Related Compounds

ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164639
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111185675
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959752
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-phenylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111184535
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111502038
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111184921
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184980
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184874
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111184370

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111186202) is N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CC(c1cccs1)N(C)C)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is CGGTZYUKDHVPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-4-22-21(23-16-18(24(2)3)20-10-7-15-28-20)26-13-11-25(12-14-26)17-8-5-6-9-19(17)27/h5-10,15,18,27H,4,11-14,16H2,1-3H3,(H,22,23).
What are the key properties of N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 401.58 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111186202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).