N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide

C20H23ClN6 — CID 56971031

IUPACN'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIInChI=1S/C20H23ClN6/c21-17-6-1-2-8-19(17)27-14-12-26(13-15-27)11-5-10-24-20(25-16-22)18-7-3-4-9-23-18/h1-4,6-9H,5,10-15H2,(H,24,25)
InChIKeyWGMDSNGDBPGUCN-UHFFFAOYSA-N
MW382.90 g/mol
LogP2.76
Rot. Bonds6

About N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide

N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide (PubChem CID 56971031) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
PubChem CID56971031
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIInChI=1S/C20H23ClN6/c21-17-6-1-2-8-19(17)27-14-12-26(13-15-27)11-5-10-24-20(25-16-22)18-7-3-4-9-23-18/h1-4,6-9H,5,10-15H2,(H,24,25)
InChIKeyWGMDSNGDBPGUCN-UHFFFAOYSA-N
XLogP2.76
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 52.76
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'}

Analyze N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The IUPAC name of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide (CID 56971031) is N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide.
What is the SMILES notation for N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The canonical SMILES for N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide is N#CN/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1.
What is the InChIKey of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The InChIKey is WGMDSNGDBPGUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c21-17-6-1-2-8-19(17)27-14-12-26(13-15-27)11-5-10-24-20(25-16-22)18-7-3-4-9-23-18/h1-4,6-9H,5,10-15H2,(H,24,25).
What are the key properties of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide has a molecular weight of 382.90 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide is sourced from PubChem (CID 56971031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).