[3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone

C22H24N4O3 — CID 24794345

IUPAC[3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1OC
InChIInChI=1S/C22H24N4O3/c1-28-20-8-6-16(13-21(20)29-2)25-17-4-3-11-26(14-17)22(27)15-5-7-18-19(12-15)24-10-9-23-18/h5-10,12-13,17,25H,3-4,11,14H2,1-2H3
InChIKeyKTVMVXPUAOAZRS-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.36
Rot. Bonds5

About [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone

[3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone (PubChem CID 24794345) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone
PubChem CID24794345
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1OC
InChIInChI=1S/C22H24N4O3/c1-28-20-8-6-16(13-21(20)29-2)25-17-4-3-11-26(14-17)22(27)15-5-7-18-19(12-15)24-10-9-23-18/h5-10,12-13,17,25H,3-4,11,14H2,1-2H3
InChIKeyKTVMVXPUAOAZRS-UHFFFAOYSA-N
XLogP3.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11154775
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 155529322
4-anilino-7-methoxy-N-methyl-6-[(4-methylpiperazin-1-yl)methoxy]quinoline-3-carboxamide
CID 162661735
N-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
CID 2226431
N-(1,3-benzodioxol-5-yl)-2,3-diethyl-6-quinoxalinecarboxamide
CID 2464350
N-(3,4-Dimethoxy-phenyl)-N'-quinolin-8-yl-oxalamide
CID 24746898
4-methoxy-N-(6-methoxyquinolin-8-yl)benzamide
CID 877405
4-Methoxypyrido [4,3-alpha]phenazine-11-carboxylic acid (2-dimethylamino-ethyl)-amide
CID 9842573
4-Methoxypyrido[4,3-alpha]phenazine-11-carboxylic acid (2-dimethylamino-1(R)-methylethyl)-amide
CID 10134929
4-Methoxypyrido [2,3-alpha]phenazine-11-carboxylic acid (2-dimethylamino-ethyl)-amide
CID 10199480
8-methoxy-N-[3-[3-[(8-methoxyphenazine-1-carbonyl)amino]propyl-methylamino]propyl]phenazine-1-carboxamide
CID 10508078
7-methoxy-N-[3-[3-[(7-methoxyphenazine-1-carbonyl)amino]propyl-methylamino]propyl]phenazine-1-carboxamide
CID 10817617

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone (CID 24794345) is [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone is COc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone?
The InChIKey is KTVMVXPUAOAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-20-8-6-16(13-21(20)29-2)25-17-4-3-11-26(14-17)22(27)15-5-7-18-19(12-15)24-10-9-23-18/h5-10,12-13,17,25H,3-4,11,14H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone?
[3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 24794345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).