4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide

C22H32N6 — CID 110960223

IUPAC4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H32N6/c1-23-22(26-14-8-7-13-25-21-11-5-6-12-24-21)28-17-15-27(16-18-28)19-20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3,(H,23,26)(H,24,25)
InChIKeyVUULWISGDYEXLI-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.67
Rot. Bonds8

About 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide

4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide (PubChem CID 110960223) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
PubChem CID110960223
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H32N6/c1-23-22(26-14-8-7-13-25-21-11-5-6-12-24-21)28-17-15-27(16-18-28)19-20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3,(H,23,26)(H,24,25)
InChIKeyVUULWISGDYEXLI-UHFFFAOYSA-N
XLogP2.67
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 111218335
N',4-dimethyl-N-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111209976
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
N'-methyl-4-phenyl-N-[4-(pyridin-2-ylamino)butyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263201
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221006
N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
CID 111724285
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 110959679
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
4-benzyl-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 110959622
4-benzyl-N'-methyl-N-(2-pyridin-3-yloxyethyl)piperazine-1-carboximidamide
CID 111546797

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide (CID 110960223) is 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCNc1ccccn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
The InChIKey is VUULWISGDYEXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-23-22(26-14-8-7-13-25-21-11-5-6-12-24-21)28-17-15-27(16-18-28)19-20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide?
4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide has a molecular weight of 380.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110960223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).