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

C23H29N5O — CID 57399370

IUPAC3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCCCOc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C23H29N5O/c24-22-23(27-21-8-3-2-7-20(21)26-22)25-13-6-16-29-19-11-9-18(10-12-19)17-28-14-4-1-5-15-28/h2-3,7-12H,1,4-6,13-17H2,(H2,24,26)(H,25,27)
InChIKeyHOYJXUATANBPSE-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.08
Rot. Bonds8

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

3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine (PubChem CID 57399370) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine
PubChem CID57399370
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCCCOc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C23H29N5O/c24-22-23(27-21-8-3-2-7-20(21)26-22)25-13-6-16-29-19-11-9-18(10-12-19)17-28-14-4-1-5-15-28/h2-3,7-12H,1,4-6,13-17H2,(H2,24,26)(H,25,27)
InChIKeyHOYJXUATANBPSE-UHFFFAOYSA-N
XLogP4.08
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.08
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-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine?
The IUPAC name of 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine (CID 57399370) is 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine?
The canonical SMILES for 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine is Nc1nc2ccccc2nc1NCCCOc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine?
The InChIKey is HOYJXUATANBPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c24-22-23(27-21-8-3-2-7-20(21)26-22)25-13-6-16-29-19-11-9-18(10-12-19)17-28-14-4-1-5-15-28/h2-3,7-12H,1,4-6,13-17H2,(H2,24,26)(H,25,27).
What are the key properties of 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine?
3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine has a molecular weight of 391.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 57399370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).