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

C20H23ClN6 — CID 46889211

IUPACN'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIInChI=1S/C20H23ClN6/c21-18-4-1-2-5-19(18)27-14-12-26(13-15-27)11-3-8-24-20(25-16-22)17-6-9-23-10-7-17/h1-2,4-7,9-10H,3,8,11-15H2,(H,24,25)
InChIKeyQWWKCOGZLLLTJM-UHFFFAOYSA-N
MW382.90 g/mol
LogP2.76
Rot. Bonds6

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

N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide (PubChem CID 46889211) 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-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide
PubChem CID46889211
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIInChI=1S/C20H23ClN6/c21-18-4-1-2-5-19(18)27-14-12-26(13-15-27)11-3-8-24-20(25-16-22)17-6-9-23-10-7-17/h1-2,4-7,9-10H,3,8,11-15H2,(H,24,25)
InChIKeyQWWKCOGZLLLTJM-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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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
The IUPAC name of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide (CID 46889211) is N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide.
What is the SMILES notation for N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
The canonical SMILES for N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide is N#CN/C(=N\CCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1.
What is the InChIKey of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
The InChIKey is QWWKCOGZLLLTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c21-18-4-1-2-5-19(18)27-14-12-26(13-15-27)11-3-8-24-20(25-16-22)17-6-9-23-10-7-17/h1-2,4-7,9-10H,3,8,11-15H2,(H,24,25).
What are the key properties of N'-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide?
N'-[3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propyl]-N-cyanopyridine-4-carboximidamide is sourced from PubChem (CID 46889211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).