4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C22H33IN6O — CID 110963800

IUPAC4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C22H32N6O.HI/c1-5-23-22(27-13-11-26(12-14-27)19(4)29)24-15-21-17(2)25-28(18(21)3)16-20-9-7-6-8-10-20;/h6-10H,5,11-16H2,1-4H3,(H,23,24);1H
InChIKeyJZQBTWBHLMQLPA-UHFFFAOYSA-N
MW524.45 g/mol
LogP2.80
Rot. Bonds5

About 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110963800) has the molecular formula C22H33IN6O and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110963800
Molecular FormulaC22H33IN6O
Molecular Weight524.45 g/mol
Exact Mass524.18
IUPAC Name4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C22H32N6O.HI/c1-5-23-22(27-13-11-26(12-14-27)19(4)29)24-15-21-17(2)25-28(18(21)3)16-20-9-7-6-8-10-20;/h6-10H,5,11-16H2,1-4H3,(H,23,24);1H
InChIKeyJZQBTWBHLMQLPA-UHFFFAOYSA-N
XLogP2.80
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 52.80
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

4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111547026
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929238
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111414967
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187262
N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205239
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
CID 110999822
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440924
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
CID 110914092

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110963800) is 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is JZQBTWBHLMQLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.HI/c1-5-23-22(27-13-11-26(12-14-27)19(4)29)24-15-21-17(2)25-28(18(21)3)16-20-9-7-6-8-10-20;/h6-10H,5,11-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).