N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

C22H35IN6 — CID 109400712

IUPACN'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H34N6.HI/c1-5-20-19(21(6-2)26(4)25-20)17-24-22(23-7-3)28-15-13-27(14-16-28)18-11-9-8-10-12-18;/h8-12H,5-7,13-17H2,1-4H3,(H,23,24);1H
InChIKeyWSYICFZGVUAUGV-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.45
Rot. Bonds6

About N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109400712) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109400712
Molecular FormulaC22H35IN6
Molecular Weight510.47 g/mol
Exact Mass510.20
IUPAC NameN'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H34N6.HI/c1-5-20-19(21(6-2)26(4)25-20)17-24-22(23-7-3)28-15-13-27(14-16-28)18-11-9-8-10-12-18;/h8-12H,5-7,13-17H2,1-4H3,(H,23,24);1H
InChIKeyWSYICFZGVUAUGV-UHFFFAOYSA-N
XLogP3.45
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 109405327
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 109402515
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402824
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109403490
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 109402825
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
N-ethyl-N'-(2-methylpropyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961404
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 109405255
N-ethyl-4-phenyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 110961985
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 109402504
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960789

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 109400712) is N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WSYICFZGVUAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-5-20-19(21(6-2)26(4)25-20)17-24-22(23-7-3)28-15-13-27(14-16-28)18-11-9-8-10-12-18;/h8-12H,5-7,13-17H2,1-4H3,(H,23,24);1H.
What are the key properties of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109400712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).