N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

C20H32IN5O2 — CID 111367068

IUPACN-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C20H31N5O2.HI/c1-2-21-20(22-15-17-5-7-18(26)8-6-17)25-13-11-23(12-14-25)16-19(27)24-9-3-4-10-24;/h5-8,26H,2-4,9-16H2,1H3,(H,21,22);1H
InChIKeyNVZZLPBWTGFDES-UHFFFAOYSA-N
MW501.41 g/mol
LogP1.72
Rot. Bonds5

About N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367068) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111367068
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC NameN-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C20H31N5O2.HI/c1-2-21-20(22-15-17-5-7-18(26)8-6-17)25-13-11-23(12-14-25)16-19(27)24-9-3-4-10-24;/h5-8,26H,2-4,9-16H2,1H3,(H,21,22);1H
InChIKeyNVZZLPBWTGFDES-UHFFFAOYSA-N
XLogP1.72
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111412104
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111419647
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367189
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955255
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402824

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111367068) is N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)N1CCN(CC(=O)N2CCCC2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NVZZLPBWTGFDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-2-21-20(22-15-17-5-7-18(26)8-6-17)25-13-11-23(12-14-25)16-19(27)24-9-3-4-10-24;/h5-8,26H,2-4,9-16H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).