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

C21H26N6O — CID 46861870

IUPACN-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide
SMILESCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccncc2)CC1
InChIInChI=1S/C21H26N6O/c1-28-20-6-3-2-5-19(20)27-15-13-26(14-16-27)12-4-9-24-21(25-17-22)18-7-10-23-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H,24,25)
InChIKeyPCSRINCTRTWFDX-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.12
Rot. Bonds7

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

N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide (PubChem CID 46861870) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide
PubChem CID46861870
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide
SMILESCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccncc2)CC1
InChIInChI=1S/C21H26N6O/c1-28-20-6-3-2-5-19(20)27-15-13-26(14-16-27)12-4-9-24-21(25-17-22)18-7-10-23-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H,24,25)
InChIKeyPCSRINCTRTWFDX-UHFFFAOYSA-N
XLogP2.12
TPSA76.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-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-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide (CID 46861870) is N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide is COc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccncc2)CC1.
What is the InChIKey of N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
The InChIKey is PCSRINCTRTWFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-28-20-6-3-2-5-19(20)27-15-13-26(14-16-27)12-4-9-24-21(25-17-22)18-7-10-23-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H,24,25).
What are the key properties of N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide has a molecular weight of 378.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide is sourced from PubChem (CID 46861870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).