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

C22H28N6O — CID 46861871

IUPACN-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide
SMILESCCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccncc2)CC1
InChIInChI=1S/C22H28N6O/c1-2-29-21-7-4-3-6-20(21)28-16-14-27(15-17-28)13-5-10-25-22(26-18-23)19-8-11-24-12-9-19/h3-4,6-9,11-12H,2,5,10,13-17H2,1H3,(H,25,26)
InChIKeyVOWPZTJZZPVECG-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.51
Rot. Bonds8

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

N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide (PubChem CID 46861871) 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-4-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide
PubChem CID46861871
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide
SMILESCCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccncc2)CC1
InChIInChI=1S/C22H28N6O/c1-2-29-21-7-4-3-6-20(21)28-16-14-27(15-17-28)13-5-10-25-22(26-18-23)19-8-11-24-12-9-19/h3-4,6-9,11-12H,2,5,10,13-17H2,1H3,(H,25,26)
InChIKeyVOWPZTJZZPVECG-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-4-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide (CID 46861871) is N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide is CCOc1ccccc1N1CCN(CCC/N=C(\NC#N)c2ccncc2)CC1.
What is the InChIKey of N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
The InChIKey is VOWPZTJZZPVECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-2-29-21-7-4-3-6-20(21)28-16-14-27(15-17-28)13-5-10-25-22(26-18-23)19-8-11-24-12-9-19/h3-4,6-9,11-12H,2,5,10,13-17H2,1H3,(H,25,26).
What are the key properties of N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboximidamide?
N-cyano-N'-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-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-4-carboximidamide is sourced from PubChem (CID 46861871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).