N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C21H33IN6O — CID 111133052

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-22-21(23-10-7-11-27-17-18(2)16-24-27)26-14-12-25(13-15-26)19-8-5-6-9-20(19)28-3;/h5-6,8-9,16-17H,4,7,10-15H2,1-3H3,(H,22,23);1H
InChIKeyPLAAWFGAVMWARQ-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.00
Rot. Bonds7

About N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111133052) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111133052
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-22-21(23-10-7-11-27-17-18(2)16-24-27)26-14-12-25(13-15-26)19-8-5-6-9-20(19)28-3;/h5-6,8-9,16-17H,4,7,10-15H2,1-3H3,(H,22,23);1H
InChIKeyPLAAWFGAVMWARQ-UHFFFAOYSA-N
XLogP3.00
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111133787
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984117
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111132687
N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132556

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111133052) is N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCn1cc(C)cn1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PLAAWFGAVMWARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-4-22-21(23-10-7-11-27-17-18(2)16-24-27)26-14-12-25(13-15-26)19-8-5-6-9-20(19)28-3;/h5-6,8-9,16-17H,4,7,10-15H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).