3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine

C22H27N5O — CID 57392412

IUPAC3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCCOc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H27N5O/c23-21-22(26-20-7-3-2-6-19(20)25-21)24-12-15-28-18-10-8-17(9-11-18)16-27-13-4-1-5-14-27/h2-3,6-11H,1,4-5,12-16H2,(H2,23,25)(H,24,26)
InChIKeyRYDVGAFXMZFSBM-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.69
Rot. Bonds7

About 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine

3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine (PubChem CID 57392412) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine
PubChem CID57392412
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCCOc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H27N5O/c23-21-22(26-20-7-3-2-6-19(20)25-21)24-12-15-28-18-10-8-17(9-11-18)16-27-13-4-1-5-14-27/h2-3,6-11H,1,4-5,12-16H2,(H2,23,25)(H,24,26)
InChIKeyRYDVGAFXMZFSBM-UHFFFAOYSA-N
XLogP3.69
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine?
The IUPAC name of 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine (CID 57392412) is 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine?
The canonical SMILES for 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine is Nc1nc2ccccc2nc1NCCOc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine?
The InChIKey is RYDVGAFXMZFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c23-21-22(26-20-7-3-2-6-19(20)25-21)24-12-15-28-18-10-8-17(9-11-18)16-27-13-4-1-5-14-27/h2-3,6-11H,1,4-5,12-16H2,(H2,23,25)(H,24,26).
What are the key properties of 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine?
3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine has a molecular weight of 377.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 57392412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).