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

C22H28N6O — CID 56971028

IUPACN-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1
InChIInChI=1S/C22H28N6O/c1-2-29-21-10-4-3-9-20(21)28-16-14-27(15-17-28)13-7-12-25-22(26-18-23)19-8-5-6-11-24-19/h3-6,8-11H,2,7,12-17H2,1H3,(H,25,26)
InChIKeyNHUMMWMTKRGTLW-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.51
Rot. Bonds8

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

N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (PubChem CID 56971028) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
PubChem CID56971028
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESCCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1
InChIInChI=1S/C22H28N6O/c1-2-29-21-10-4-3-9-20(21)28-16-14-27(15-17-28)13-7-12-25-22(26-18-23)19-8-5-6-11-24-19/h3-6,8-11H,2,7,12-17H2,1H3,(H,25,26)
InChIKeyNHUMMWMTKRGTLW-UHFFFAOYSA-N
XLogP2.51
TPSA76.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.51
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-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide (CID 56971028) is N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is CCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccccn2)CC1.
What is the InChIKey of N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The InChIKey is NHUMMWMTKRGTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-2-29-21-10-4-3-9-20(21)28-16-14-27(15-17-28)13-7-12-25-22(26-18-23)19-8-5-6-11-24-19/h3-6,8-11H,2,7,12-17H2,1H3,(H,25,26).
What are the key properties of N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide?
N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide has a molecular weight of 392.51 g/mol, XLogP of 2.51, 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-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56971028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).