N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C20H31IN6O — CID 111243310

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cnn(C)c1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H30N6O.HI/c1-4-21-20(22-10-9-17-15-23-24(2)16-17)26-13-11-25(12-14-26)18-5-7-19(27-3)8-6-18;/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,22);1H
InChIKeyDYHAZPHKXLNPOZ-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.38
Rot. Bonds6

About N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111243310) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111243310
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cnn(C)c1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H30N6O.HI/c1-4-21-20(22-10-9-17-15-23-24(2)16-17)26-13-11-25(12-14-26)18-5-7-19(27-3)8-6-18;/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,22);1H
InChIKeyDYHAZPHKXLNPOZ-UHFFFAOYSA-N
XLogP2.38
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956251
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111185194
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111242405
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
4-benzyl-N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110960202
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413904
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111242230
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111243310) is N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cnn(C)c1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DYHAZPHKXLNPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-4-21-20(22-10-9-17-15-23-24(2)16-17)26-13-11-25(12-14-26)18-5-7-19(27-3)8-6-18;/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,22);1H.
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111243310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).