N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide

C12H16N6 — CID 23289849

IUPACN-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide
SMILESN#CN/C(=N\Cc1ccncc1)N1CCNCC1
InChIInChI=1S/C12H16N6/c13-10-17-12(18-7-5-15-6-8-18)16-9-11-1-3-14-4-2-11/h1-4,15H,5-9H2,(H,16,17)
InChIKeyAUDPLEUTUFITFR-UHFFFAOYSA-N
MW244.30 g/mol
LogP-0.09
Rot. Bonds2

About N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide

N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide (PubChem CID 23289849) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide
PubChem CID23289849
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC NameN-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide
SMILESN#CN/C(=N\Cc1ccncc1)N1CCNCC1
InChIInChI=1S/C12H16N6/c13-10-17-12(18-7-5-15-6-8-18)16-9-11-1-3-14-4-2-11/h1-4,15H,5-9H2,(H,16,17)
InChIKeyAUDPLEUTUFITFR-UHFFFAOYSA-N
XLogP-0.09
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide (CID 23289849) is N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide is N#CN/C(=N\Cc1ccncc1)N1CCNCC1.
What is the InChIKey of N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is AUDPLEUTUFITFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6/c13-10-17-12(18-7-5-15-6-8-18)16-9-11-1-3-14-4-2-11/h1-4,15H,5-9H2,(H,16,17).
What are the key properties of N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide?
N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 244.30 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(pyridin-4-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 23289849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).