N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide

C22H28N6 — CID 56971030

IUPACN-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCc1cccc(N2CCN(CCC/N=C(\NC#N)c3ccccn3)CC2)c1C
InChIInChI=1S/C22H28N6/c1-18-7-5-9-21(19(18)2)28-15-13-27(14-16-28)12-6-11-25-22(26-17-23)20-8-3-4-10-24-20/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,26)
InChIKeyJHFSEBODCGAYRF-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.73
Rot. Bonds6

About N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide

N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (PubChem CID 56971030) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
PubChem CID56971030
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC NameN-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCc1cccc(N2CCN(CCC/N=C(\NC#N)c3ccccn3)CC2)c1C
InChIInChI=1S/C22H28N6/c1-18-7-5-9-21(19(18)2)28-15-13-27(14-16-28)12-6-11-25-22(26-17-23)20-8-3-4-10-24-20/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,26)
InChIKeyJHFSEBODCGAYRF-UHFFFAOYSA-N
XLogP2.73
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (CID 56971030) is N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is Cc1cccc(N2CCN(CCC/N=C(\NC#N)c3ccccn3)CC2)c1C.
What is the InChIKey of N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The InChIKey is JHFSEBODCGAYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-18-7-5-9-21(19(18)2)28-15-13-27(14-16-28)12-6-11-25-22(26-17-23)20-8-3-4-10-24-20/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,26).
What are the key properties of N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide has a molecular weight of 376.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56971030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).