N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine

C22H28N3O2+ — CID 70010172

IUPACN,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine
SMILESCCN(CC)C(C)C1C(Cc2ccc(OC)cc2)=Nc2ccccc2[N+]1=O
InChIInChI=1S/C22H28N3O2/c1-5-24(6-2)16(3)22-20(15-17-11-13-18(27-4)14-12-17)23-19-9-7-8-10-21(19)25(22)26/h7-14,16,22H,5-6,15H2,1-4H3/q+1
InChIKeyYHBXFUXRMAYGJT-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.53
Rot. Bonds7

About N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine

N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine (PubChem CID 70010172) has the molecular formula C22H28N3O2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine
PubChem CID70010172
Molecular FormulaC22H28N3O2+
Molecular Weight366.49 g/mol
Exact Mass366.22
IUPAC NameN,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine
SMILESCCN(CC)C(C)C1C(Cc2ccc(OC)cc2)=Nc2ccccc2[N+]1=O
InChIInChI=1S/C22H28N3O2/c1-5-24(6-2)16(3)22-20(15-17-11-13-18(27-4)14-12-17)23-19-9-7-8-10-21(19)25(22)26/h7-14,16,22H,5-6,15H2,1-4H3/q+1
InChIKeyYHBXFUXRMAYGJT-UHFFFAOYSA-N
XLogP4.53
TPSA44.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine?
The IUPAC name of N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine (CID 70010172) is N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine?
The canonical SMILES for N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine is CCN(CC)C(C)C1C(Cc2ccc(OC)cc2)=Nc2ccccc2[N+]1=O.
What is the InChIKey of N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine?
The InChIKey is YHBXFUXRMAYGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O2/c1-5-24(6-2)16(3)22-20(15-17-11-13-18(27-4)14-12-17)23-19-9-7-8-10-21(19)25(22)26/h7-14,16,22H,5-6,15H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine?
N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine has a molecular weight of 366.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[3-[(4-methoxyphenyl)methyl]-1-oxo-2H-quinoxalin-1-ium-2-yl]ethanamine is sourced from PubChem (CID 70010172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).