4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide

C21H29N5 — CID 109400703

IUPAC4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccncc1C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N5/c1-18-16-23-10-8-20(18)9-11-24-21(22-2)26-14-12-25(13-15-26)17-19-6-4-3-5-7-19/h3-8,10,16H,9,11-15,17H2,1-2H3,(H,22,24)
InChIKeyQIJUWBKXSDZKDL-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.33
Rot. Bonds5

About 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide

4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide (PubChem CID 109400703) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
PubChem CID109400703
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccncc1C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N5/c1-18-16-23-10-8-20(18)9-11-24-21(22-2)26-14-12-25(13-15-26)17-19-6-4-3-5-7-19/h3-8,10,16H,9,11-15,17H2,1-2H3,(H,22,24)
InChIKeyQIJUWBKXSDZKDL-UHFFFAOYSA-N
XLogP2.33
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 109402759
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109402714
4-(furan-2-carbonyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109401344
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109402822
4-(2-methoxyphenyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109401145
4-benzyl-N'-methyl-N-(2-pyridin-3-yloxyethyl)piperazine-1-carboximidamide
CID 111546797
4-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110959721
N-(2-methoxyethyl)-2-[4-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 109403354
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
4-benzyl-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 110959923
4-benzyl-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110960005
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443472

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide (CID 109400703) is 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCc1ccncc1C)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide?
The InChIKey is QIJUWBKXSDZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-18-16-23-10-8-20(18)9-11-24-21(22-2)26-14-12-25(13-15-26)17-19-6-4-3-5-7-19/h3-8,10,16H,9,11-15,17H2,1-2H3,(H,22,24).
What are the key properties of 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide?
4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide has a molecular weight of 351.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109400703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).