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

C21H26N6O — CID 56971027

IUPACN-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCOc1ccc(N2CCN(CCC/N=C(\NC#N)c3ccccn3)CC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-19-8-6-18(7-9-19)27-15-13-26(14-16-27)12-4-11-24-21(25-17-22)20-5-2-3-10-23-20/h2-3,5-10H,4,11-16H2,1H3,(H,24,25)
InChIKeyCVZMDIHZFOVDBI-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.12
Rot. Bonds7

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

N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (PubChem CID 56971027) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
PubChem CID56971027
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCOc1ccc(N2CCN(CCC/N=C(\NC#N)c3ccccn3)CC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-19-8-6-18(7-9-19)27-15-13-26(14-16-27)12-4-11-24-21(25-17-22)20-5-2-3-10-23-20/h2-3,5-10H,4,11-16H2,1H3,(H,24,25)
InChIKeyCVZMDIHZFOVDBI-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (CID 56971027) is N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is COc1ccc(N2CCN(CCC/N=C(\NC#N)c3ccccn3)CC2)cc1.
What is the InChIKey of N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The InChIKey is CVZMDIHZFOVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-28-19-8-6-18(7-9-19)27-15-13-26(14-16-27)12-4-11-24-21(25-17-22)20-5-2-3-10-23-20/h2-3,5-10H,4,11-16H2,1H3,(H,24,25).
What are the key properties of N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-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-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56971027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).