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

C20H23ClN6 — CID 46889212

IUPACN'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIInChI=1S/C20H23ClN6/c21-18-3-1-4-19(15-18)27-13-11-26(12-14-27)10-2-7-24-20(25-16-22)17-5-8-23-9-6-17/h1,3-6,8-9,15H,2,7,10-14H2,(H,24,25)
InChIKeyUYPUJSDZUUVYIA-UHFFFAOYSA-N
MW382.90 g/mol
LogP2.76
Rot. Bonds6

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

N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide (PubChem CID 46889212) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide
PubChem CID46889212
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIInChI=1S/C20H23ClN6/c21-18-3-1-4-19(15-18)27-13-11-26(12-14-27)10-2-7-24-20(25-16-22)17-5-8-23-9-6-17/h1,3-6,8-9,15H,2,7,10-14H2,(H,24,25)
InChIKeyUYPUJSDZUUVYIA-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'}

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Related Compounds

(E)-N-((6-chloropyridin-3-yl)methyl)-N'-cyanoethanimidamide
CID 11344811
Pyrazine-Pyridine Biheteroaryl 40
CID 5330369
Pyrazine-Pyridine Biheteroaryl 50
CID 5330378
Pyrazine-Pyridine Biheteroaryl 53
CID 5330381
Pyrazine-Pyridine Biheteroaryl 41
CID 5330389
4-(4-chlorophenyl)-N-[(E)-4-pyridinylmethylidene]-1-piperazinamine
CID 6861891
Pyrazine-Pyridine Biheteroaryl 51
CID 5330379
6-(5-aminopyridin-3-yl)-N-(3-chlorophenyl)pyrazin-2-amine
CID 5330367
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240
N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
CID 56971032
N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide
CID 56971261
N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 797484

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
The IUPAC name of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide (CID 46889212) is N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide.
What is the SMILES notation for N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
The canonical SMILES for N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide is N#CN/C(=N\CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1.
What is the InChIKey of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
The InChIKey is UYPUJSDZUUVYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c21-18-3-1-4-19(15-18)27-13-11-26(12-14-27)10-2-7-24-20(25-16-22)17-5-8-23-9-6-17/h1,3-6,8-9,15H,2,7,10-14H2,(H,24,25).
What are the key properties of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-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-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide is sourced from PubChem (CID 46889212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).