4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C22H33IN6 — CID 110959586

IUPAC4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H32N6.HI/c1-4-23-22(25-17-20-10-11-24-21(16-20)26(2)3)28-14-12-27(13-15-28)18-19-8-6-5-7-9-19;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,23,25);1H
InChIKeyUCSXZRJETVSBGZ-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.05
Rot. Bonds6

About 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110959586) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110959586
Molecular FormulaC22H33IN6
Molecular Weight508.45 g/mol
Exact Mass508.18
IUPAC Name4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H32N6.HI/c1-4-23-22(25-17-20-10-11-24-21(16-20)26(2)3)28-14-12-27(13-15-28)18-19-8-6-5-7-9-19;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,23,25);1H
InChIKeyUCSXZRJETVSBGZ-UHFFFAOYSA-N
XLogP3.05
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.05
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

N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 111189104
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959584
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111725251
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133157
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739593
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862
4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959548
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
1-benzyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950563
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745428

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110959586) is 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is UCSXZRJETVSBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-4-23-22(25-17-20-10-11-24-21(16-20)26(2)3)28-14-12-27(13-15-28)18-19-8-6-5-7-9-19;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,23,25);1H.
What are the key properties of 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).