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

C20H23ClN6 — CID 56971032

IUPACN'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIInChI=1S/C20H23ClN6/c21-17-5-3-6-18(15-17)27-13-11-26(12-14-27)10-4-9-24-20(25-16-22)19-7-1-2-8-23-19/h1-3,5-8,15H,4,9-14H2,(H,24,25)
InChIKeyOZUQLMIRFSQYTM-UHFFFAOYSA-N
MW382.90 g/mol
LogP2.76
Rot. Bonds6

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

N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide (PubChem CID 56971032) 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-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
PubChem CID56971032
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIInChI=1S/C20H23ClN6/c21-17-5-3-6-18(15-17)27-13-11-26(12-14-27)10-4-9-24-20(25-16-22)19-7-1-2-8-23-19/h1-3,5-8,15H,4,9-14H2,(H,24,25)
InChIKeyOZUQLMIRFSQYTM-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

Pyrazine-Pyridine Biheteroaryl 40
CID 5330369
Pyrazine-Pyridine Biheteroaryl 41
CID 5330389
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)pyridin-2-amine
CID 49865600
N-(3-chlorophenyl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-amine
CID 145957714
N-(3-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 797484
1-[(6-Chloro-3-pyridinyl)methyl]-4-phenylpiperazine
CID 1473522
N-(3-chloro-4-fluorophenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 1236049
N-(4-Chlorophenyl)pyridine-2-methylamine
CID 639504
N-(3-(4-(2-chlorophenyl)piperazin-1-yl)propyl)-N''-cyanoisonicotinamidine
CID 46889211
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-N''-cyanoisonicotinamidine
CID 46889212
N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
CID 56971031
N-(3-chlorophenyl)-5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-2-amine
CID 145959650

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The IUPAC name of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide (CID 56971032) is N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide.
What is the SMILES notation for N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The canonical SMILES for N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide is N#CN/C(=N\CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1.
What is the InChIKey of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The InChIKey is OZUQLMIRFSQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c21-17-5-3-6-18(15-17)27-13-11-26(12-14-27)10-4-9-24-20(25-16-22)19-7-1-2-8-23-19/h1-3,5-8,15H,4,9-14H2,(H,24,25).
What are the key properties of N'-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
N'-[3-[4-(3-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-(3-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide is sourced from PubChem (CID 56971032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).