2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline

C16H20ClN3 — CID 63392658

IUPAC2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1N1CCCCC1CCCl
InChIInChI=1S/C16H20ClN3/c1-12-16(19-15-8-3-2-7-14(15)18-12)20-11-5-4-6-13(20)9-10-17/h2-3,7-8,13H,4-6,9-11H2,1H3
InChIKeyNJKHCGACDSGSJI-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.93
Rot. Bonds3

About 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline

2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline (PubChem CID 63392658) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline
PubChem CID63392658
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1N1CCCCC1CCCl
InChIInChI=1S/C16H20ClN3/c1-12-16(19-15-8-3-2-7-14(15)18-12)20-11-5-4-6-13(20)9-10-17/h2-3,7-8,13H,4-6,9-11H2,1H3
InChIKeyNJKHCGACDSGSJI-UHFFFAOYSA-N
XLogP3.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline?
The IUPAC name of 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline (CID 63392658) is 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline.
What is the SMILES notation for 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline?
The canonical SMILES for 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline is Cc1nc2ccccc2nc1N1CCCCC1CCCl.
What is the InChIKey of 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline?
The InChIKey is NJKHCGACDSGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-12-16(19-15-8-3-2-7-14(15)18-12)20-11-5-4-6-13(20)9-10-17/h2-3,7-8,13H,4-6,9-11H2,1H3.
What are the key properties of 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline?
2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline has a molecular weight of 289.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline is sourced from PubChem (CID 63392658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).