(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine

C21H22N4O2 — CID 95726672

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine
SMILESc1ccc2nc(N3CCC[C@H](Nc4ccc5c(c4)OCCO5)C3)cnc2c1
InChIInChI=1S/C21H22N4O2/c1-2-6-18-17(5-1)22-13-21(24-18)25-9-3-4-16(14-25)23-15-7-8-19-20(12-15)27-11-10-26-19/h1-2,5-8,12-13,16,23H,3-4,9-11,14H2/t16-/m0/s1
InChIKeyLIOUPCDGCAVTKC-INIZCTEOSA-N
MW362.43 g/mol
LogP3.48
Rot. Bonds3

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine (PubChem CID 95726672) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine
PubChem CID95726672
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine
SMILESc1ccc2nc(N3CCC[C@H](Nc4ccc5c(c4)OCCO5)C3)cnc2c1
InChIInChI=1S/C21H22N4O2/c1-2-6-18-17(5-1)22-13-21(24-18)25-9-3-4-16(14-25)23-15-7-8-19-20(12-15)27-11-10-26-19/h1-2,5-8,12-13,16,23H,3-4,9-11,14H2/t16-/m0/s1
InChIKeyLIOUPCDGCAVTKC-INIZCTEOSA-N
XLogP3.48
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.48
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

N-(4-fluorophenyl)-1-quinoxalin-2-ylpiperidin-3-amine
CID 56913561
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
CID 95711409
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-amine
CID 56907871
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
CID 95729456
N-(1-quinoxalin-2-ylpiperidin-3-yl)cyclopropanecarboxamide
CID 155975943
3-methyl-5-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole
CID 94496992
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 33370711
4-[[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]methyl]morpholine
CID 95624715
N-cyclopropyl-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 49431443
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoxaline
CID 98763151

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine (CID 95726672) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine is c1ccc2nc(N3CCC[C@H](Nc4ccc5c(c4)OCCO5)C3)cnc2c1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine?
The InChIKey is LIOUPCDGCAVTKC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-6-18-17(5-1)22-13-21(24-18)25-9-3-4-16(14-25)23-15-7-8-19-20(12-15)27-11-10-26-19/h1-2,5-8,12-13,16,23H,3-4,9-11,14H2/t16-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine has a molecular weight of 362.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-quinoxalin-2-ylpiperidin-3-amine is sourced from PubChem (CID 95726672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).