N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H31IN6O — CID 111207699

IUPACN'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1OCC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-3-22-20(25-13-10-18-8-5-6-9-19(18)28-4-2)26-14-16-27(17-15-26)21-23-11-7-12-24-21;/h5-9,11-12H,3-4,10,13-17H2,1-2H3,(H,22,25);1H
InChIKeyWZIUEKWUKUJBST-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.82
Rot. Bonds7

About N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207699) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207699
Molecular FormulaC21H31IN6O
Molecular Weight510.42 g/mol
Exact Mass510.16
IUPAC NameN'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1OCC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-3-22-20(25-13-10-18-8-5-6-9-19(18)28-4-2)26-14-16-27(17-15-26)21-23-11-7-12-24-21;/h5-9,11-12H,3-4,10,13-17H2,1-2H3,(H,22,25);1H
InChIKeyWZIUEKWUKUJBST-UHFFFAOYSA-N
XLogP2.82
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-ethyl-4-pyrimidin-2-yl-N'-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111206292
methyl 1-[N'-[2-(2-ethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254846
N-ethyl-4-pyrimidin-2-yl-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206217
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206824
N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206441
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111206619
N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207106
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206514
4-acetyl-N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110963439
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111206620

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207699) is N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccccc1OCC)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WZIUEKWUKUJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-3-22-20(25-13-10-18-8-5-6-9-19(18)28-4-2)26-14-16-27(17-15-26)21-23-11-7-12-24-21;/h5-9,11-12H,3-4,10,13-17H2,1-2H3,(H,22,25);1H.
What are the key properties of N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).