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

C17H26N6O — CID 56970803

IUPACN-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCOCCN1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1
InChIInChI=1S/C17H26N6O/c1-24-14-13-23-11-9-22(10-12-23)8-4-7-20-17(21-15-18)16-5-2-3-6-19-16/h2-3,5-6H,4,7-14H2,1H3,(H,20,21)
InChIKeyVUNPXDWWANCRLN-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.55
Rot. Bonds8

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

N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (PubChem CID 56970803) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
PubChem CID56970803
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC NameN-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCOCCN1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1
InChIInChI=1S/C17H26N6O/c1-24-14-13-23-11-9-22(10-12-23)8-4-7-20-17(21-15-18)16-5-2-3-6-19-16/h2-3,5-6H,4,7-14H2,1H3,(H,20,21)
InChIKeyVUNPXDWWANCRLN-UHFFFAOYSA-N
XLogP0.55
TPSA76.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.55
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-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (CID 56970803) is N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is COCCN1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1.
What is the InChIKey of N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The InChIKey is VUNPXDWWANCRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-24-14-13-23-11-9-22(10-12-23)8-4-7-20-17(21-15-18)16-5-2-3-6-19-16/h2-3,5-6H,4,7-14H2,1H3,(H,20,21).
What are the key properties of N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
N-cyano-N'-[3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide has a molecular weight of 330.44 g/mol, XLogP of 0.55, 8 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-methoxyethyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56970803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).