(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

C16H23BrN2O2 — CID 7831927

IUPAC(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESCc1cc(N[C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Br
InChIInChI=1S/C16H23BrN2O2/c1-10-7-14(5-6-15(10)17)18-13(4)16(20)19-8-11(2)21-12(3)9-19/h5-7,11-13,18H,8-9H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyPRBUCXNTVPSYTQ-XQQFMLRXSA-N
MW355.28 g/mol
LogP3.19
Rot. Bonds3

About (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 7831927) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID7831927
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESCc1cc(N[C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Br
InChIInChI=1S/C16H23BrN2O2/c1-10-7-14(5-6-15(10)17)18-13(4)16(20)19-8-11(2)21-12(3)9-19/h5-7,11-13,18H,8-9H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyPRBUCXNTVPSYTQ-XQQFMLRXSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylanilino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 17399590
2-(4-bromoanilino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 17402101
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
(2R,6R)-N-(4-bromo-3-methylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 51944457
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360335
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877660
(2R)-2-(dibenzofuran-2-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25347499
(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 66817211
(2S)-2-(4-bromo-3-methylanilino)-N-cyclohexylpropanamide
CID 7043625
2-(4-bromo-3-methylanilino)-N-carbamoylpropanamide
CID 17413409
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 4570981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 7831927) is (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is Cc1cc(N[C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1Br.
What is the InChIKey of (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is PRBUCXNTVPSYTQ-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-10-7-14(5-6-15(10)17)18-13(4)16(20)19-8-11(2)21-12(3)9-19/h5-7,11-13,18H,8-9H2,1-4H3/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 355.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 7831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).