(2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride

C14H19BrClN3O3 — CID 120926240

IUPAC(2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1ccc(Br)cc1.Cl
InChIInChI=1S/C14H18BrN3O3.ClH/c1-9-13(16-6-7-21-9)14(20)17-8-12(19)18-11-4-2-10(15)3-5-11;/h2-5,9,13,16H,6-8H2,1H3,(H,17,20)(H,18,19);1H/t9-,13+;/m1./s1
InChIKeyJTNDOHOACBQIQE-XVUIFDSFSA-N
MW392.68 g/mol
LogP1.30
Rot. Bonds4

About (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride

(2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride (PubChem CID 120926240) has the molecular formula C14H19BrClN3O3 and a molecular weight of 392.68 g/mol. Its IUPAC name is (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
PubChem CID120926240
Molecular FormulaC14H19BrClN3O3
Molecular Weight392.68 g/mol
Exact Mass391.03
IUPAC Name(2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1ccc(Br)cc1.Cl
InChIInChI=1S/C14H18BrN3O3.ClH/c1-9-13(16-6-7-21-9)14(20)17-8-12(19)18-11-4-2-10(15)3-5-11;/h2-5,9,13,16H,6-8H2,1H3,(H,17,20)(H,18,19);1H/t9-,13+;/m1./s1
InChIKeyJTNDOHOACBQIQE-XVUIFDSFSA-N
XLogP1.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide
CID 120928792
(2R,3S)-N-[2-(4-bromophenyl)sulfanylpropyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120932287
(2R,3S)-N-[4-(acetamidomethyl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120931899
N-[2-(4-bromoanilino)-2-oxoethyl]morpholine-3-carboxamide;hydrochloride
CID 119737995
(2R,3S)-2-methyl-N-[3-oxo-3-(pyridin-4-ylamino)propyl]morpholine-3-carboxamide;dihydrochloride
CID 120940744
(2R,3S)-2-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]morpholine-3-carboxamide
CID 120918765
(2R,3S)-N-(4-acetamidophenyl)-2-methylmorpholine-3-carboxamide
CID 120916743
(2R,3S)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide
CID 120918693
(2R,3S)-N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120928973
(2R,3S)-N-(4-bromo-2-methylphenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918516
(2R,3S)-N-(4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917297
(2R,3S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120919792

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride (CID 120926240) is (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1ccc(Br)cc1.Cl.
What is the InChIKey of (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is JTNDOHOACBQIQE-XVUIFDSFSA-N. The full InChI is InChI=1S/C14H18BrN3O3.ClH/c1-9-13(16-6-7-21-9)14(20)17-8-12(19)18-11-4-2-10(15)3-5-11;/h2-5,9,13,16H,6-8H2,1H3,(H,17,20)(H,18,19);1H/t9-,13+;/m1./s1.
What are the key properties of (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
(2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 392.68 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-methylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120926240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).