(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide

C15H19BrN2O4 — CID 51945235

IUPAC(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cc3c(cc2Br)OCCO3)C[C@H](C)O1
InChIInChI=1S/C15H19BrN2O4/c1-9-7-18(8-10(2)22-9)15(19)17-12-6-14-13(5-11(12)16)20-3-4-21-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)/t9-,10-/m0/s1
InChIKeySYEGXLWRAWFGPL-UWVGGRQHSA-N
MW371.23 g/mol
LogP2.86
Rot. Bonds1

About (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide

(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 51945235) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide
PubChem CID51945235
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cc3c(cc2Br)OCCO3)C[C@H](C)O1
InChIInChI=1S/C15H19BrN2O4/c1-9-7-18(8-10(2)22-9)15(19)17-12-6-14-13(5-11(12)16)20-3-4-21-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)/t9-,10-/m0/s1
InChIKeySYEGXLWRAWFGPL-UWVGGRQHSA-N
XLogP2.86
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6R)-N-(2-bromo-4-fluorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 94187519
(2R,6R)-N-(4-bromo-3-methylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 51944457
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
N-(3,5-dihydroxyphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 108895345
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpiperidine-1-carboxamide
CID 79158051
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
CID 47198970
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46673989
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide (CID 51945235) is (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide is C[C@H]1CN(C(=O)Nc2cc3c(cc2Br)OCCO3)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is SYEGXLWRAWFGPL-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-9-7-18(8-10(2)22-9)15(19)17-12-6-14-13(5-11(12)16)20-3-4-21-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)/t9-,10-/m0/s1.
What are the key properties of (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide?
(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 371.23 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 51945235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).