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

C18H28N6O — CID 56970804

IUPACN-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCCOCCN1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1
InChIInChI=1S/C18H28N6O/c1-2-25-15-14-24-12-10-23(11-13-24)9-5-8-21-18(22-16-19)17-6-3-4-7-20-17/h3-4,6-7H,2,5,8-15H2,1H3,(H,21,22)
InChIKeyJLIWCCJCRDWIRX-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.94
Rot. Bonds9

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

N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (PubChem CID 56970804) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
PubChem CID56970804
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC NameN-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCCOCCN1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1
InChIInChI=1S/C18H28N6O/c1-2-25-15-14-24-12-10-23(11-13-24)9-5-8-21-18(22-16-19)17-6-3-4-7-20-17/h3-4,6-7H,2,5,8-15H2,1H3,(H,21,22)
InChIKeyJLIWCCJCRDWIRX-UHFFFAOYSA-N
XLogP0.94
TPSA76.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.94
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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (CID 56970804) is N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is CCOCCN1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1.
What is the InChIKey of N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The InChIKey is JLIWCCJCRDWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-2-25-15-14-24-12-10-23(11-13-24)9-5-8-21-18(22-16-19)17-6-3-4-7-20-17/h3-4,6-7H,2,5,8-15H2,1H3,(H,21,22).
What are the key properties of N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
N-cyano-N'-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide has a molecular weight of 344.46 g/mol, XLogP of 0.94, 9 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-ethoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56970804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).