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

C21H31IN6 — CID 110959584

IUPAC4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H30N6.HI/c1-22-21(24-16-19-9-10-23-20(15-19)25(2)3)27-13-11-26(12-14-27)17-18-7-5-4-6-8-18;/h4-10,15H,11-14,16-17H2,1-3H3,(H,22,24);1H
InChIKeyNEXJTEOAQXCLPH-UHFFFAOYSA-N
MW494.43 g/mol
LogP2.66
Rot. Bonds5

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

4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110959584) has the molecular formula C21H31IN6 and a molecular weight of 494.43 g/mol. Its IUPAC name is 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110959584
Molecular FormulaC21H31IN6
Molecular Weight494.43 g/mol
Exact Mass494.17
IUPAC Name4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H30N6.HI/c1-22-21(24-16-19-9-10-23-20(15-19)25(2)3)27-13-11-26(12-14-27)17-18-7-5-4-6-8-18;/h4-10,15H,11-14,16-17H2,1-3H3,(H,22,24);1H
InChIKeyNEXJTEOAQXCLPH-UHFFFAOYSA-N
XLogP2.66
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.66
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-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242945
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743895
N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219356
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959763

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 110959584) is 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccnc(N(C)C)c1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NEXJTEOAQXCLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.HI/c1-22-21(24-16-19-9-10-23-20(15-19)25(2)3)27-13-11-26(12-14-27)17-18-7-5-4-6-8-18;/h4-10,15H,11-14,16-17H2,1-3H3,(H,22,24);1H.
What are the key properties of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.43 g/mol, XLogP of 2.66, 5 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'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).